4-(METHYLTHIO)BENZOIC ACID(13205-48-6) MS
Product Name4-(METHYLTHIO)BENZOIC ACID
CAS13205-48-6
Molecular FormulaC8H8O2S
Molecular Weight168.21
InChIInChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey KWHCPERWLHBLOT-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(SC)C=C1
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MassMS-IW-0570 p-(methylthio)benzoic acid C8H8O2S (Mass of molecular ion: 168)
Source Temperature: 180 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 2.1 39.0 3.3 45.0 15.5 46.0 1.9 47.0 2.0 50.0 4.1 51.0 3.3 53.0 1.3 58.0 1.5 63.0 3.7 65.0 5.2 69.0 4.7 70.0 2.6 74.0 1.9 75.0 2.3 76.0 1.9 77.0 5.2 78.0 1.3 79.0 5.3 81.0 1.2 82.0 2.4 91.0 1.3 97.0 1.7 105.0 3.8 107.0 2.1 108.0 5.8 109.0 2.4 121.0 1.6 122.0 1.8 123.0 12.6 124.0 1.2 125.0 5.1 135.0 5.6 136.0 1.2 137.0 1.2 151.0 41.7 152.0 4.1 153.0 4.2 168.0 100.0 169.0 9.8 170.0 5.3
in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H8 O2 S 0.038 g : 0.5 ml DMSO-d6 p-(methylthio)benzoic acid 
Assign. Shift(ppm)
A 12.9 B 7.880 C 7.355 D 2.534
Hz ppm Int.1151.07 12.853 27 712.70 7.958 35 710.74 7.936 172 708.79 7.915 63 704.00 7.861 80 702.05 7.839 240 700.10 7.818 44 664.45 7.420 48 662.40 7.397 233 660.45 7.375 72 655.66 7.321 64 653.71 7.300 162 651.66 7.277 28 227.05 2.536 1000
in DMSO-d6
KBr disc
nujol mull
