2-Aminotoluene-5-sulfonic acid(98-33-9) MS
Product Name2-Aminotoluene-5-sulfonic acid
CAS98-33-9
Molecular FormulaC7H9NO3S
Molecular Weight187.22
InChIInChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey WQTCZINVPXJNEL-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC=C(N)C(C)=C1
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MassMS-NW-0211 3-methylsulfanilic acid C7H9NO3S (Mass of molecular ion: 187)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
17.0 1.5 18.0 6.9 27.0 2.9 28.0 4.9 30.0 1.7 36.0 1.0 38.0 2.0 39.0 7.6 40.0 1.1 41.0 3.3 42.0 2.5 44.0 1.0 48.0 2.9 50.0 4.0 51.0 9.0 52.0 6.9 53.0 5.8 54.0 4.1 55.0 1.2 62.0 1.8 63.0 4.8 64.0 5.4 65.0 3.8 66.0 3.0 67.0 2.5 74.0 1.4 75.0 1.4 76.0 1.9 77.0 28.0 78.0 9.7 79.0 18.5 80.0 3.6 89.0 2.8 90.0 1.9 91.0 2.4 92.0 1.1 93.0 3.7 94.0 10.8 95.0 1.1 104.0 11.8 105.0 6.3 106.0 68.1 107.0 26.4 108.0 2.3 122.0 41.6 123.0 5.9 137.0 1.6 154.0 2.0 170.0 3.3 186.0 11.0 187.0 100.0 188.0 10.0 189.0 5.6
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H9 N O3 S 0.035 g : 0.5 ml DMSO-d6 3-methylsulfanilic acid 
Assign. Shift(ppm)
A 7.493 B 7.48 C 7.262 D 2.280
Hz ppm Int.2994.87 7.494 470 2987.18 7.475 149 2986.69 7.474 152 2985.23 7.470 120 2906.01 7.272 200 2898.07 7.252 170 911.13 2.280 1000
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1H NMR 89.56 MHz C7 H9 N O3 S 0.039 g : 0.5 ml DMSO-d6 3-methylsulfanilic acid Assign. Shift(ppm)
A 8.92 B 7.50 C 7.48 D 7.27 E 2.282
Hz ppm Int.799.75 8.930 160 671.13 7.494 288 670.69 7.489 290 667.75 7.456 240 653.94 7.302 252 650.94 7.269 65 650.81 7.267 65 650.50 7.264 64 649.75 7.255 65 649.00 7.247 55 645.50 7.208 129 645.38 7.207 129 204.44 2.283 1000 198.88 2.221 93
DMSO-d6
KBr disc
nujol mull
