(PHENYLSULFONYL)ACETONITRILE(7605-28-9) MS
Product Name(PHENYLSULFONYL)ACETONITRILE
CAS7605-28-9
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
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MassMS-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
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1H NMR 399.65 MHz C8 H7 N O2 S 0.039 g : 0.5 ml CDCl3 (phenylsulfonyl)acetonitrile 
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
