L-CYSTEIC ACID(498-40-8) MS
Product NameL-CYSTEIC ACID
CAS498-40-8
Molecular FormulaC3H7NO5S
Molecular Weight169.16
InChIInChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-N
SmilesC(O)(=O)[C@H](CS(O)(=O)=O)N
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MassMS-NW-0383 L-cysteic acid C3H7NO5S (Mass of molecular ion: 169)
Source Temperature: 190 °C Sample Temperature: 270 °C Direct, 75 eV
16.0 8.1 17.0 11.1 18.0 47.8 27.0 1.5 28.0 24.7 32.0 3.6 39.0 1.1 41.0 2.4 42.0 2.9 43.0 2.1 44.0 34.9 48.0 41.4 50.0 1.8 64.0 100.0 65.0 1.0 66.0 5.0
90 MHz in D2O
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1H NMR 89.56 MHz C3 H7 N O5 S 0.038 g : 0.5 ml D2O L-cysteic acid 
Assign. Shift(ppm)
B 4.453 C *1 3.55 D *1 3.48 THE SOLVENT SIGNAL REMOVED. J(C,D)=-15.0HZ. J(B,C)=4.1HZ. J(B,D)=7.6HZ.
Hz ppm Int.406.50 4.539 75 405.19 4.525 446 404.00 4.511 81 403.50 4.506 71 402.75 4.497 69 401.06 4.479 502 399.69 4.463 77 399.25 4.458 77 397.63 4.440 664 396.56 4.428 83 396.00 4.422 67 395.38 4.415 66 393.38 4.393 562 392.13 4.379 66 333.69 3.726 68 329.69 3.682 144 318.69 3.559 941 316.56 3.535 1000 314.56 3.513 781 312.69 3.492 109 312.19 3.486 87 311.50 3.479 80 309.00 3.451 732 301.50 3.367 94 293.81 3.281 132
in D2O
KBr disc
nujol mull
