2,4-Dimethylbenzenesulfonic acid(88-61-9) MS
Product Name2,4-Dimethylbenzenesulfonic acid
CAS88-61-9
Molecular FormulaC8H10O3S
Molecular Weight186.23
InChIInChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey CHZLVSBMXZSPNN-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC=C(C)C=C1C
-
MassMS-NW-0216 m-xylene-4-sulfonic acid C8H10O3S 2H2O (Mass of molecular ion: 186)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
17.0 2.0 18.0 9.8 27.0 5.8 38.0 1.4 39.0 11.1 40.0 1.1 41.0 2.5 44.5 1.0 50.0 4.2 51.0 11.9 52.0 4.1 53.0 4.9 61.5 2.2 63.0 8.7 64.0 2.1 65.0 6.1 74.0 1.8 75.0 1.7 76.0 1.9 77.0 30.6 78.0 26.4 78.0 2.6 79.0 13.5 79.0 1.3 89.0 3.3 90.0 1.0 91.0 7.3 91.0 1.2 92.0 1.9 93.0 1.6 102.0 3.7 103.0 34.0 103.0 3.0 104.0 100.0 104.0 23.2 105.0 22.5 105.0 20.2 106.0 2.5 106.0 2.3 107.0 3.4 120.0 15.3 120.0 3.6 121.0 12.7 122.0 3.7 150.0 4.3 151.0 7.9 152.0 1.1 168.0 2.8 169.0 1.1 186.0 78.4 187.0 8.2 188.0 4.1
90 MHz in D2O
400 MHz in DMSO-d6
-
1H NMR 89.56 MHz C8 H10 O3 S 0.057 g : 0.5 ml D2O m-xylene-4-sulfonic acid 
Assign. Shift(ppm)
A 7.768 B 7.17 C 7.15 E 2.602 F 2.312 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.700.25 7.819 125 692.38 7.731 165 642.06 7.170 370 634.44 7.084 96 233.06 2.603 1000 207.13 2.313 946
-
1H NMR 399.65 MHz C8 H10 O3 S 0.041 g : 0.5 ml DMSO-d6 m-xylene-4-sulfonic acid Assign. Shift(ppm)
A 7.628 B 6.994 C 6.960 D 2.495 E 2.254
Hz ppm Int.3052.49 7.638 198 3044.68 7.619 210 2795.29 6.995 196 2786.01 6.972 103 2785.52 6.970 104 2778.20 6.952 91 2777.59 6.951 94 2777.10 6.949 91 2776.49 6.948 87 997.19 2.496 1000 901.12 2.255 938
in D2O
in DMSO-d6
KBr disc
nujol mull
