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Back ChemicalBook Home>CAS DataBase List>557-11-9More Spectrum> ALLYLUREA(557-11-9) IR2

ALLYLUREA(557-11-9) IR2

Product NameALLYLUREA

CAS557-11-9

Molecular FormulaC4H8N2O

Molecular Weight100.12

InChIInChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)

InChIKey VPJDULFXCAQHRC-UHFFFAOYSA-N

SmilesN(CC=C)C(N)=O


  • Mass

    MS-NW-0243          
    allylurea
    C4H8N2O             (Mass of molecular ion:    100)
    

       Source Temperature: 150 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          16.0       1.2
          17.0       2.7
          18.0       1.7
          26.0       2.4
          27.0       5.6
          28.0      23.6
          29.0       4.5
          30.0      36.6
          31.0       1.0
          38.0       2.1
          39.0      11.0
          40.0       1.6
          41.0      12.4
          42.0       1.8
          43.0       2.1
          44.0      19.7
          45.0       1.6
          52.0       1.4
          54.0       5.6
          55.0       2.3
          56.0      62.2
          57.0     100.0
          58.0       4.1
          60.0       2.5
          85.0       1.4
         100.0       6.6
    

400 MHz in CDCl3

90 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C4 H8 N2 O 0.041 g : 0.5 ml CDCl3
    allylurea
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.846 B 5.43 C 5.211 D 5.117 E 4.87 F 3.771 J(A,C)=17.1HZ. J(A,D)=10.2HZ.

         Hz     ppm     Int.
    

       2355.96   5.896    193
       2354.49   5.892     37
       2353.76   5.890     37
       2353.39   5.889     37
       2352.91   5.888     40
       2352.05   5.886     56
       2350.71   5.882    399
       2348.63   5.877     43
       2348.02   5.876     47
       2345.58   5.870    309
       2343.75   5.865     47
       2343.38   5.864     47
       2343.14   5.863     47
       2342.77   5.863     50
       2340.45   5.857    435
       2338.87   5.853    239
       2337.40   5.849     50
       2335.08   5.843    246
       2333.50   5.839    465
       2331.67   5.835     40
       2330.20   5.831     47
       2328.37   5.827    339
       2326.66   5.822     37
       2324.71   5.817     50
       2323.24   5.814    468
       2317.87   5.800    219
       2167.48   5.424    156
       2097.41   5.249     43
       2097.17   5.248     43
       2096.80   5.247     43
       2096.19   5.246     47
       2095.83   5.245     50
       2092.77   5.237    226
       2091.06   5.233    478
       2089.60   5.229    485
       2087.89   5.225    223
       2085.82   5.220     53
       2085.21   5.218     50
       2084.35   5.216     40
       2083.74   5.214     43
       2083.50   5.214     43
       2082.28   5.211     37
       2082.03   5.210     37
       2080.81   5.207     37
       2080.57   5.206     37
       2080.20   5.206     37
       2079.47   5.204     40
       2078.49   5.201     50
       2075.56   5.194    199
       2073.85   5.190    419
       2072.39   5.186    419
       2070.68   5.182    189
       2068.48   5.176     43
       2068.12   5.175     40
       2060.79   5.157     37
       2058.72   5.152     40
       2058.11   5.150     43
       2057.25   5.148     43
       2056.40   5.146     47
       2056.15   5.145     47
       2055.18   5.143     56
       2052.00   5.135    236
       2050.54   5.131    498
       2049.07   5.128    492
       2047.61   5.124    226
       2044.56   5.116     60
       2041.75   5.109    213
       2040.28   5.106    452
       2038.82   5.102    445
       2037.35   5.098    196
       1943.85   4.864    392
       1523.19   3.812     37
       1522.46   3.810     40
       1522.09   3.809     43
       1521.73   3.808     47
       1521.36   3.807     47
       1521.00   3.806     47
       1520.14   3.804     60
       1519.65   3.803     56
       1519.17   3.802     56
       1518.68   3.801     63
       1517.94   3.799     66
       1514.04   3.789    402
       1512.45   3.785    668
       1510.74   3.781    449
       1508.30   3.775    625
       1506.84   3.771   1000
       1505.37   3.767    621
       1502.93   3.761    419
       1501.22   3.757    618
       1499.51   3.753    355
       1497.07   3.746     47
       1496.70   3.746     43
       1496.22   3.744     37
    


  • 1H NMR 89.56 MHz
    C4 H8 N2 O 0.044 g : 0.5 ml CDCl3
    allylurea
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.83 B 5.23 C 5.13 D 4.4 E 3.78

         Hz     ppm     Int.
    

        544.69   6.082    102
        540.38   6.034     88
        539.50   6.024    184
        539.31   6.022    184
        538.63   6.015     89
        535.56   5.980     92
        535.13   5.976    130
        534.44   5.968    164
        533.63   5.959     83
        530.81   5.927     90
        529.50   5.913    243
        528.25   5.899    121
        527.81   5.894    175
        527.38   5.889    160
        526.56   5.880     98
        525.75   5.871     81
        525.44   5.867     82
        524.50   5.857    159
        523.94   5.851    141
        522.25   5.832    326
        521.31   5.821    123
        520.69   5.814     84
        519.75   5.804     85
        519.44   5.800     89
        518.50   5.790    128
        517.31   5.777    280
        516.06   5.763    115
        515.31   5.754     92
        514.88   5.749    113
        514.19   5.742     99
        513.56   5.735    122
        512.44   5.722    412
        511.00   5.706     99
        510.69   5.703     82
        509.69   5.692     80
        509.13   5.685     75
        508.13   5.674    103
        507.44   5.666    229
        506.06   5.651     82
        478.81   5.347     78
        478.38   5.342    100
        477.38   5.331    220
        475.81   5.313    544
        474.31   5.297    675
        472.75   5.279    331
        471.38   5.264    118
        471.06   5.260    130
        470.63   5.255    106
        469.56   5.243     93
        469.19   5.239     89
        468.38   5.230    104
        467.75   5.223    133
        466.44   5.209    345
        465.13   5.194    598
        463.56   5.176    566
        462.31   5.163    272
        461.38   5.152    167
        460.19   5.139    219
        458.69   5.122    406
        457.06   5.104    455
        456.94   5.103    455
        455.25   5.084    551
        453.69   5.066    469
        452.13   5.049    240
        450.50   5.031     89
        450.19   5.027     99
        449.69   5.022     77
        393.94   4.399    306
        346.06   3.865     79
        345.75   3.861     84
        345.00   3.853    132
        344.50   3.847    178
        342.94   3.830    604
        341.63   3.815    976
        340.13   3.798    701
        337.94   3.774    705
        336.38   3.756   1000
        335.06   3.742    670
        334.75   3.738    673
        332.63   3.715    261
        331.88   3.706    228
        331.56   3.703    213
        330.75   3.694    214
        330.19   3.687    204
        329.25   3.677    179
        328.38   3.667    144
        327.75   3.660    136
        327.25   3.654    127
        326.69   3.648    120
        326.00   3.641    117
        325.69   3.637    111
        325.00   3.629     93
        324.69   3.626     90
        324.25   3.621     74
        322.69   3.604     80
    

in CDCl3



KBr disc



nujol mull





ALLYLUREA(557-11-9) IR2 Atlas of Related Products

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