Thiophenol(108-98-5) MS
Product NameThiophenol
CAS108-98-5
Molecular FormulaC6H6S
Molecular Weight110.18
InChIInChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey RMVRSNDYEFQCLF-UHFFFAOYSA-N
SmilesC1(S)=CC=CC=C1
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MassMS-NW-3087 benzenethiol C6H6S (Mass of molecular ion: 110)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.1 28.0 1.1 37.0 1.5 38.0 2.2 39.0 8.7 45.0 5.8 50.0 5.4 51.0 9.5 54.0 1.3 55.0 2.1 57.0 1.5 58.0 2.7 62.0 1.2 63.0 2.3 65.0 10.7 66.0 31.0 67.0 1.7 69.0 7.0 71.0 1.8 74.0 2.0 75.0 1.2 76.0 1.1 77.0 12.3 78.0 2.5 81.0 1.3 82.0 2.2 83.0 1.1 84.0 13.6 108.0 2.5 109.0 24.1 110.0 100.0 111.0 8.4 112.0 4.8 185.0 1.9 186.0 2.5 218.0 4.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H6 S 0.05 ml : 0.5 ml CDCl3 benzenethiol 
Assign. Shift(ppm)
A 7.42 to 6.97 B 3.40
Hz ppm Int.654.25 7.306 33 652.13 7.282 64 650.50 7.264 173 649.19 7.249 99 647.75 7.233 224 647.25 7.228 274 646.13 7.215 424 645.00 7.202 841 643.69 7.188 817 643.00 7.180 874 641.38 7.162 307 639.63 7.142 277 638.75 7.133 155 637.81 7.122 194 636.69 7.110 87 635.69 7.098 84 634.81 7.089 101 634.13 7.081 62 632.75 7.066 57 304.56 3.401 1000
in CDCl3
liquid film
