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614-23-3

1-苯甲酰-2-硫脲(614-23-3)红外图谱(IR1)

产品名称:1-苯甲酰-2-硫脲

CAS:614-23-3

分子式:C8H8N2OS

分子量: 180.23

InChI:InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)

InChIKey: DQMWMUMCNOJLSI-UHFFFAOYSA-N

Smiles:C(NC(N)=S)(=O)C1=CC=CC=C1

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    Mass

    MS-NW-0201          
    benzoylthiourea
    C8H8N2OS            (Mass of molecular ion:    180)
    

       Source Temperature: 180 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          18.0       1.1
          27.0       1.7
          28.0       1.9
          32.0       1.0
          38.0       1.3
          39.0       2.5
          43.0       7.4
          44.0       1.0
          50.0       9.8
          51.0      25.5
          52.0       2.3
          59.0       1.9
          60.0       3.8
          65.0       1.1
          74.0       3.5
          75.0       2.8
          76.0       4.3
          77.0      76.4
          78.0       6.4
          81.0       1.1
          90.0       1.1
         104.0       2.2
         105.0     100.0
         106.0       8.1
         109.0       1.7
         110.0      11.4
         111.0       1.0
         152.0       1.3
         180.0      54.4
         181.0       6.0
         182.0       3.1
    

90 MHz in DMSO-d6

400 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C8 H8 N2 O S 0.040 g : 0.5 ml DMSO-d6
    benzoylthiourea
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.20 B *1 9.87 C *1 9.54 D 7.94 E 7.60 F 7.52

         Hz     ppm     Int.
    

       1002.76  11.197    254
        884.33   9.875    128
        855.18   9.549    112
        719.31   8.032     34
        716.53   8.001    399
        714.99   7.984    492
        713.31   7.965    210
        712.65   7.958    186
        710.96   7.939    177
        709.20   7.919    550
        706.86   7.893    673
        694.63   7.757     32
        692.94   7.738     74
        691.26   7.719     67
        686.06   7.661    217
        685.11   7.650    241
        682.32   7.619    171
        681.15   7.606    406
        679.10   7.583   1000
        677.12   7.561    454
        674.49   7.532    208
        672.66   7.511    270
        671.19   7.495    513
        669.58   7.477    121
        668.85   7.469     90
        666.87   7.447     86
        665.26   7.429    153
        664.23   7.417     80
        662.40   7.397    104
    

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    1H NMR 399.65 MHz
    C8 H8 N2 O S 0.041 g : 0.5 ml DMSO-d6
    benzoylthiourea
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.3 B *1 9.90 C *1 9.61 D 7.942 E 7.639 F 7.520

         Hz     ppm     Int.
    

       4506.63  11.277    439
       3955.30   9.897    216
       3841.55   9.613    196
       3181.42   7.961    134
       3179.40   7.956    712
       3178.31   7.953    886
       3173.18   7.940    273
       3171.16   7.935   1000
       3169.88   7.932    842
       3062.73   7.664    120
       3061.63   7.661    221
       3060.35   7.658    147
       3055.95   7.647    166
       3054.12   7.642    543
       3052.47   7.638    209
       3047.89   7.627    227
       3046.79   7.624    392
       3045.51   7.621    228
       3013.64   7.541    153
       3011.99   7.537    698
       3010.34   7.533    326
       3008.14   7.527     86
       3003.93   7.517    980
       2998.25   7.503    192
       2996.60   7.499    461
    

in DMSO-d6

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KBr disc

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nujol mull

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