CID 27372

N-acetyl-3-mercapto-dl-valine

Structural Information

Molecular Formula

C₇H₁₃NO₃S

SMILES

CC(=O)NC(C(=O)O)C(C)(C)S

InChI

InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)

InChIKey

MNNBCKASUFBXCO-UHFFFAOYSA-N

Compound name

2-acetamido-3-methyl-3-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 64
References: 1313
Patents: 191.06161 Da
Monoisotopic Mass: 0.1
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]+	192.06889	141.7
[M+Na]+	214.05083	147.0
[M-H]-	190.05433	140.6
[M+NH4]+	209.09543	160.4
[M+K]+	230.02477	146.3
[M+H-H2O]+	174.05887	136.8
[M+HCOO]-	236.05981	155.5
[M+CH3COO]-	250.07546	182.6
[M+Na-2H]-	212.03628	142.0
[M]+	191.06106	143.0
[M]-	191.06216	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe