CID 108348

N-acetyl-dl-homocysteine

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

CC(=O)NC(CCS)C(=O)O

InChI

InChI=1S/C6H11NO3S/c1-4(8)7-5(2-3-11)6(9)10/h5,11H,2-3H2,1H3,(H,7,8)(H,9,10)

InChIKey

REYLLNRLWCBKCM-UHFFFAOYSA-N

Compound name

2-acetamido-4-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 2601
Patents: 177.04596 Da
Monoisotopic Mass: -0.3
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]+	178.05324	137.8
[M+Na]+	200.03518	143.2
[M-H]-	176.03868	136.7
[M+NH4]+	195.07978	157.0
[M+K]+	216.00912	142.3
[M+H-H2O]+	160.04322	132.5
[M+HCOO]-	222.04416	153.4
[M+CH3COO]-	236.05981	179.3
[M+Na-2H]-	198.02063	137.7
[M]+	177.04541	139.2
[M]-	177.04651	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe