Mercaptosuccinic acid(70-49-5) 13C NMR
Product NameMercaptosuccinic acid
CAS70-49-5
Molecular FormulaC4H6O4S
Molecular Weight150.15
InChIInChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)
InChIKey NJRXVEJTAYWCQJ-UHFFFAOYSA-N
SmilesC(O)(=O)C(S)CC(O)=O
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MassMS-NW-5763 mercaptosuccinic acid C4H6O4S (Mass of molecular ion: 150)
Source Temperature: 180 °C Sample Temperature: 150 °C Direct, 75 eV
12.0 2.6 13.0 3.1 14.0 3.8 15.0 4.0 16.0 4.0 17.0 9.8 18.0 35.2 19.0 2.2 24.0 2.6 25.0 10.4 26.0 68.1 27.0 91.7 28.0 39.1 29.0 12.3 31.0 2.2 32.0 27.2 33.0 30.0 34.0 66.3 35.0 16.5 36.0 4.4 37.0 2.4 38.0 1.1 39.0 3.6 41.0 4.0 42.0 14.7 43.0 25.1 44.0 65.5 45.0 100.0 46.0 9.9 47.0 8.8 51.0 1.0 52.0 2.8 53.0 17.0 54.0 42.4 55.0 60.8 56.0 13.8 57.0 13.1 58.0 66.1 59.0 82.3 60.0 78.4 61.0 18.0 62.0 4.5 63.0 10.9 64.0 7.0 65.0 2.6 66.0 8.4 68.0 1.0 69.0 1.8 70.0 1.8 71.0 10.7 72.0 35.4 73.0 13.4 74.0 11.1 75.0 2.3 76.0 2.8 81.0 3.0 82.0 2.7 85.0 3.3 86.0 40.0 87.0 53.2 88.0 17.7 89.0 3.3 90.0 2.9 91.0 1.3 92.0 1.2 98.0 18.3 99.0 20.7 100.0 9.3 101.0 3.5 102.0 1.4 103.0 1.8 104.0 97.3 105.0 11.9 106.0 8.1 114.0 3.6 116.0 3.5 126.0 1.2 130.0 1.2 132.0 92.7 133.0 5.9 134.0 5.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H6 O4 S 0.040 g : 0.5 ml DMSO-d6 mercaptosuccinic acid 
Assign. Shift(ppm)
A 12.5 B 3.568 C 3.286 D *1 2.801 E *1 2.624
Hz ppm Int.5019.77 12.561 22 1438.23 3.599 156 1432.86 3.586 225 1429.20 3.577 345 1423.83 3.563 363 1420.41 3.555 263 1414.79 3.541 199 1317.63 3.297 447 1312.99 3.286 176 1308.59 3.275 394 1134.03 2.838 713 1124.51 2.814 654 1116.94 2.795 965 1112.30 2.784 50 1107.42 2.771 922 1058.59 2.649 927 1053.22 2.636 1000 1041.75 2.607 691 1036.13 2.593 605
in DMSO-d6
KBr disc
nujol mull
