CID 170018

S-(2-hydroxyethylmercapto)-l-cysteine

Structural Information

Molecular Formula

C₅H₁₁NO₃S₂

SMILES

C(CSSC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

InChIKey

YPUBRSXDQSFQBA-BYPYZUCNSA-N

Compound name

(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 197.01804 Da
Monoisotopic Mass: -3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.02532	139.5
[M+Na]+	220.00726	144.8
[M+NH4]+	215.05186	145.8
[M+K]+	235.98120	138.9
[M-H]-	196.01076	137.2
[M+Na-2H]-	217.99271	138.9
[M]+	197.01749	140.0
[M]-	197.01859	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe