3,3'-Thiodipropionic acid(111-17-1) MS
Product Name3,3'-Thiodipropionic acid
CAS111-17-1
Molecular FormulaC6H10O4S
Molecular Weight178.21
InChIInChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey ODJQKYXPKWQWNK-UHFFFAOYSA-N
SmilesS(CCC(O)=O)CCC(O)=O
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MassMS-IW-3890 3,3'-thiodipropionic acid C6H10O4S (Mass of molecular ion: 178)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
17.0 1.1 18.0 5.2 26.0 5.5 27.0 40.7 28.0 26.3 29.0 16.3 30.0 2.1 31.0 4.8 33.0 1.2 34.0 2.5 35.0 10.9 41.0 1.1 42.0 5.0 43.0 17.5 44.0 7.1 45.0 66.1 46.0 12.9 47.0 21.6 48.0 1.1 49.0 1.1 53.0 1.4 54.0 1.1 55.0 28.1 56.0 9.0 57.0 2.9 58.0 13.6 59.0 29.5 60.0 35.6 61.0 35.8 62.0 2.9 63.0 11.8 71.0 5.0 72.0 5.8 73.0 39.6 74.0 24.0 75.0 2.9 76.0 1.6 77.0 17.8 85.0 1.4 86.0 5.8 87.0 94.5 88.0 18.8 89.0 74.0 90.0 4.2 91.0 6.3 100.0 1.6 101.0 2.2 103.0 1.1 104.0 23.9 105.0 47.4 106.0 10.4 107.0 2.6 114.0 75.3 115.0 5.9 116.0 3.8 118.0 1.2 119.0 14.7 120.0 1.0 132.0 82.1 133.0 7.7 134.0 4.5 142.0 7.0 143.0 2.1 160.0 1.4 178.0 100.0 179.0 7.7 180.0 5.6
400 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 399.65 MHz C6 H10 O4 S 0.036 g : 0.5 ml DMSO-d6 3,3'-thiodipropionic acid 
Assign. Shift(ppm)
A 12. B 2.683 C 2.502
Hz ppm Int.1080.13 2.703 427 1072.99 2.685 1000 1065.85 2.667 616 1005.22 2.516 978 1001.37 2.506 350 998.44 2.499 998 991.11 2.480 420
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1H NMR 89.56 MHz C6 H10 O4 S 0.040 g : 0.5 ml D2O 3,3'-thiodipropionic acid Assign. Shift(ppm)
B 2.81 C 2.71 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.259.56 2.899 174 253.13 2.827 558 248.75 2.778 776 245.25 2.739 953 241.38 2.696 1000 235.13 2.626 238
in DMSO-d6
in D2O
KBr disc
nujol mull
