D-(-)-3-Acetylthio-2-methylpropionic acid(76497-39-7) IR1
Product NameD-(-)-3-Acetylthio-2-methylpropionic acid
CAS76497-39-7
Molecular FormulaC6H10O3S
Molecular Weight162.21
InChIInChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
InChIKey VFVHNRJEYQGRGE-SCSAIBSYSA-N
SmilesC(O)(=O)[C@H](C)CSC(C)=O
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MassMS-IW-7448 (S)-3-acetylthio-2-methylpropionic acid C6H10O3S (Mass of molecular ion: 162)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 1.7 15.0 5.4 18.0 1.3 27.0 3.9 28.0 3.1 29.0 1.5 39.0 6.9 40.0 1.8 41.0 15.1 42.0 53.8 43.0 100.0 44.0 4.4 45.0 11.5 46.0 3.2 47.0 4.2 55.0 1.2 56.0 3.7 58.0 1.4 59.0 1.7 60.0 2.3 61.0 25.1 69.0 2.3 73.0 4.0 74.0 9.2 75.0 1.8 76.0 1.0 86.0 2.3 87.0 1.9 101.0 1.3 102.0 24.5 103.0 2.2 104.0 1.1 120.0 1.6 162.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H10 O3 S 0.05 ml : 0.5 ml CDCl3 (S)-3-acetylthio-2-methylpropionic acid 
Assign. Shift(ppm)
A 10.9 B *1 3.123 C *1 3.062 D 2.732 E 2.351 F 1.288
Hz ppm Int.1261.90 3.158 51 1254.43 3.139 56 1248.17 3.124 119 1240.69 3.105 135 1231.38 3.082 123 1225.28 3.066 141 1217.65 3.047 55 1211.55 3.032 57 1102.75 2.760 42 1096.65 2.745 51 1095.43 2.741 63 1089.48 2.727 63 1088.10 2.723 49 1082.15 2.708 39 939.64 2.352 1000 936.58 2.344 32 518.65 1.298 486 514.22 1.287 39 511.47 1.280 503
in CDCl3
liquid film
