2,2'-Thiodiacetic acid(123-93-3) MS
Product Name2,2'-Thiodiacetic acid
CAS123-93-3
Molecular FormulaC4H6O4S
Molecular Weight150.15
InChIInChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey UVZICZIVKIMRNE-UHFFFAOYSA-N
SmilesS(CC(O)=O)CC(O)=O
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MassMS-NW-1763 2,2'-thiodiacetic acid C4H6O4S (Mass of molecular ion: 150)
Source Temperature: 210 °C Sample Temperature: 190 °C Direct, 75 eV
13.0 2.2 14.0 10.6 15.0 4.3 17.0 2.3 18.0 8.7 27.0 8.6 28.0 5.8 29.0 9.3 31.0 28.6 32.0 1.3 33.0 1.0 34.0 1.1 35.0 3.3 41.0 2.2 42.0 35.5 43.0 10.3 44.0 5.0 45.0 70.9 46.0 37.4 47.0 100.0 48.0 3.2 49.0 4.0 55.0 1.1 57.0 1.3 58.0 2.6 59.0 8.8 60.0 59.4 61.0 28.3 62.0 2.4 63.0 5.1 74.0 4.0 75.0 1.1 77.0 49.5 78.0 1.5 79.0 2.2 87.0 1.9 90.0 1.6 91.0 2.6 104.0 27.1 105.0 12.0 106.0 10.0 114.0 2.1 132.0 32.8 133.0 1.9 134.0 1.9 150.0 18.5 151.0 1.0
90 MHz in D2O
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1H NMR 89.56 MHz C4 H6 O4 S 0.041 g : 0.5 ml D2O 2,2'-thiodiacetic acid 
Assign. Shift(ppm)
B 3.470 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.310.81 3.471 1000
in D2O
KBr disc
nujol mull
