3-MERCAPTOISOBUTYRIC ACID(26473-47-2) MS
Product Name3-MERCAPTOISOBUTYRIC ACID
CAS26473-47-2
Molecular FormulaC4H8O2S
Molecular Weight120.17
InChIInChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
InChIKey MHRDCHHESNJQIS-UHFFFAOYSA-N
SmilesC(O)(=O)C(C)CS
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MassMS-IW-8189 3-mercapto-2-methylpropionic acid C4H8O2S (Mass of molecular ion: 120)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.5 18.0 2.9 26.0 2.9 27.0 14.8 28.0 12.4 29.0 5.5 30.0 4.2 31.0 2.1 32.0 1.2 33.0 1.8 34.0 2.5 35.0 1.3 37.0 1.7 38.0 3.2 39.0 26.9 40.0 5.8 41.0 77.8 42.0 100.0 43.0 14.6 44.0 2.4 45.0 37.5 46.0 11.0 47.0 67.1 48.0 2.6 49.0 3.3 53.0 1.0 55.0 9.5 56.0 20.8 57.0 4.0 58.0 4.7 59.0 8.7 60.0 3.1 61.0 1.4 63.0 1.0 68.0 3.9 69.0 10.5 71.0 3.4 73.0 36.4 74.0 79.5 75.0 13.2 76.0 1.9 78.0 1.3 85.0 1.6 86.0 3.5 87.0 20.6 88.0 1.0 102.0 59.6 103.0 6.7 104.0 3.3 105.0 1.0 120.0 87.0 121.0 5.3 122.0 4.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H8 O2 S 0.05 ml : 0.5 ml CDCl3 3-mercapto-2-methylpropionic acid 
Assign. Shift(ppm)
A 11.9 B *1 2.80 C 2.73 D *1 2.67 E 1.580 F 1.293
Hz ppm Int.4739.43 11.859 78 1136.00 2.843 42 1129.59 2.827 99 1127.57 2.822 65 1123.36 2.811 97 1120.98 2.805 109 1117.13 2.796 112 1114.93 2.790 79 1108.34 2.774 158 1105.59 2.767 38 1100.65 2.755 45 1099.00 2.750 110 1093.69 2.737 136 1092.22 2.733 122 1086.91 2.720 176 1080.50 2.704 115 1077.39 2.696 132 1075.00 2.690 44 1073.72 2.687 35 1072.07 2.683 55 1068.78 2.675 151 1064.75 2.665 117 1063.65 2.662 101 1059.44 2.651 69 1056.14 2.643 105 1050.83 2.630 64 639.98 1.602 189 631.37 1.580 326 622.77 1.559 162 520.74 1.303 915 513.78 1.286 1000
in CDCl3
liquid film
