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Back ChemicalBook Home>CAS DataBase List>7605-28-9More Spectrum> (PHENYLSULFONYL)ACETONITRILE(7605-28-9) MS

(PHENYLSULFONYL)ACETONITRILE(7605-28-9) MS

Molecular FormulaC8H7NO2S

Molecular Weight181.21

InChIInChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2

InChIKey ZFCFFNGBCVAUDE-UHFFFAOYSA-N

SmilesC(#N)CS(C1=CC=CC=C1)(=O)=O


  • Mass

    MS-NW-9603          
    (phenylsulfonyl)acetonitrile
    C8H7NO2S            (Mass of molecular ion:    181)
    

       Source Temperature: 180 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          18.0       2.0
          27.0       1.0
          39.0       1.6
          50.0       5.9
          51.0      19.7
          74.0       2.0
          75.0       1.3
          76.0       1.5
          77.0     100.0
          78.0       7.1
         141.0      51.4
         142.0       3.9
         143.0       2.7
         181.0       8.3
         182.0       1.1
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C8 H7 N O2 S 0.039 g : 0.5 ml CDCl3
    (phenylsulfonyl)acetonitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.039 B 7.785 C 7.666 D 4.108

         Hz     ppm     Int.
    

       3219.12   8.055     52
       3217.29   8.051    218
       3216.06   8.048    232
       3210.82   8.035     88
       3208.86   8.030    276
       3207.52   8.026    228
       3121.22   7.810     39
       3120.00   7.807     65
       3118.77   7.804     39
       3114.38   7.793     55
       3112.55   7.789    144
       3110.72   7.784     55
       3106.32   7.773     69
       3104.98   7.770    112
       3103.76   7.767     61
       3073.36   7.691     59
       3071.53   7.686    194
       3069.95   7.682     89
       3063.48   7.666    258
       3062.26   7.663     92
       3057.86   7.652     62
       3056.03   7.647    122
       3055.42   7.646     94
       3054.44   7.643     41
       1646.12   4.119     32
       1641.72   4.108   1000
    

in CDCl3



KBr disc



nujol mull



(PHENYLSULFONYL)ACETONITRILE(7605-28-9) MS Atlas of Related Products

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