CID 170018

S,s-(2-hydroxyethyl)thiocysteine

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

2
Annotation Hits: 1
References: 69
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	139.1
[M+Na]+	220.00726	143.7
[M-H]-	196.01076	135.2
[M+NH4]+	215.05186	156.2
[M+K]+	235.98120	139.9
[M+H-H2O]+	180.01530	133.3
[M+HCOO]-	242.01624	147.4
[M+CH3COO]-	256.03189	178.8
[M+Na-2H]-	217.99271	137.3
[M]+	197.01749	139.1
[M]-	197.01859	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe