Citiolone(17896-21-8) 13C NMR
Product NameCitiolone
CAS17896-21-8
Molecular FormulaC6H9NO2S
Molecular Weight159.21
InChIInChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
InChIKey NRFJZTXWLKPZAV-UHFFFAOYSA-N
SmilesC1(NC(=O)C)CCSC1=O
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MassMS-NW-6127 (+-)-2-acetamido-4-mercaptobutyric acid gamma-thiolactone C6H9NO2S (Mass of molecular ion: 159)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.7 15.0 10.8 17.0 1.6 18.0 7.4 26.0 1.7 27.0 6.9 28.0 20.8 29.0 2.4 30.0 4.7 32.0 1.0 39.0 3.2 40.0 1.1 41.0 3.4 42.0 7.5 43.0 93.8 44.0 5.8 45.0 6.1 46.0 2.7 47.0 1.7 54.0 2.5 55.0 2.0 56.0 58.7 57.0 15.4 58.0 1.6 59.0 2.6 60.0 1.4 61.0 33.1 62.0 1.1 63.0 1.5 71.0 1.1 72.0 2.0 85.0 3.0 88.0 28.3 89.0 14.4 90.0 2.0 98.0 4.2 99.0 1.3 103.0 11.6 112.0 1.3 116.0 1.1 131.0 100.0 132.0 6.9 133.0 5.0 159.0 4.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H9 N O2 S 0.035 g : 0.5 ml CDCl3 (+-)-2-acetamido-4-mercaptobutyric acid gamma-thiolactone 
Assign. Shift(ppm)
A 6.45 B 4.577 C 3.371 D 3.262 E 2.862 F 2.048 G 1.979 J(B,E)=6.8HZ J(B,G)=12.8HZ J(C,D)=-11.4HZ J(C,E)=5.1HZ J(C,G)=12.1HZ J(D,G)=7.0HZ J(D,E)=1.3HZ J(E,G)=-12.5HZ
Hz ppm Int.1842.65 4.611 34 1835.94 4.594 69 1829.47 4.578 61 1823.12 4.562 71 1816.28 4.545 37 1362.92 3.411 36 1357.79 3.398 45 1351.56 3.382 68 1350.83 3.381 54 1346.44 3.370 73 1345.70 3.368 56 1339.48 3.352 71 1334.35 3.339 64 1312.26 3.284 45 1311.16 3.281 50 1305.30 3.267 51 1304.20 3.264 52 1300.90 3.256 32 1299.80 3.253 33 1293.95 3.238 31 1292.85 3.235 30 1150.51 2.879 41 1144.90 2.865 44 1143.55 2.862 46 1138.06 2.848 44 1136.60 2.844 31 818.48 2.048 1000 811.89 2.032 32 804.81 2.014 36 799.44 2.001 52 792.48 1.983 51 786.74 1.969 50 779.79 1.952 50
in CDCl3
KBr disc
nujol mull
