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109-57-9

烯丙基硫脲(109-57-9)核磁图(13CNMR)

产品名称:烯丙基硫脲

CAS:109-57-9

分子式:C4H8N2S

分子量: 116.18

InChI:InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)

InChIKey: HTKFORQRBXIQHD-UHFFFAOYSA-N

Smiles:N(CC=C)C(N)=S

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    Mass

    MS-NW-4960          
    1-allyl-2-thiourea
    C4H8N2S             (Mass of molecular ion:    116)
    

       Source Temperature: 150 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          15.0       2.2
          18.0       4.8
          26.0       3.6
          27.0       8.1
          28.0      50.2
          29.0       7.4
          30.0      36.6
          31.0       1.0
          32.0       3.1
          33.0       2.2
          34.0       2.7
          37.0       1.5
          38.0       3.3
          39.0      31.1
          40.0       3.2
          41.0      50.6
          42.0       5.7
          43.0      52.7
          44.0       2.6
          45.0       7.7
          46.0       1.3
          47.0       2.1
          48.0       1.6
          52.0       1.6
          53.0       1.7
          54.0       9.9
          55.0      14.3
          56.0      87.8
          57.0      38.2
          58.0       1.8
          59.0       5.8
          60.0      41.3
          61.0       8.1
          62.0       2.2
          71.0       1.9
          72.0       3.5
          73.0       2.9
          74.0       6.6
          76.0       1.5
          81.0       2.1
          82.0       3.2
          83.0       9.0
          98.0       1.2
         101.0      90.5
         102.0       4.6
         103.0       4.3
         115.0       5.4
         116.0     100.0
         117.0       6.3
         118.0       4.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C4 H8 N2 S 0.039 g : 0.5 ml DMSO-d6
    1-allyl-2-thiourea
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.78 A 7.66 B 7.01 C 5.83 D 5.147 E 5.079 F 4.04 F 3.68

         Hz     ppm     Int.
    

       3111.94   7.787     60
       3062.74   7.664    219
       2802.49   7.013    257
       2329.59   5.830    195
       2067.87   5.175    385
       2066.28   5.171    942
       2064.58   5.166    985
       2062.99   5.162    430
       2050.54   5.131    359
       2049.07   5.128    844
       2047.36   5.123    880
       2045.65   5.119    392
       2036.99   5.097    460
       2035.64   5.094   1000
       2034.06   5.090    975
       2026.73   5.072    419
       2025.39   5.068    918
       2023.80   5.064    906
       1612.92   4.036    463
       1470.83   3.681    106
    

in CDCl3

in DMSO-d6

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KBr disc

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nujol mull

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