CID 132118

Benzoyl-alanyl-thioglycolic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₄S

SMILES

C[C@@H](C(=O)C(C(=O)C1=CC=CC=C1)(C(=O)O)S)N

InChI

InChI=1S/C12H13NO4S/c1-7(13)9(14)12(18,11(16)17)10(15)8-5-3-2-4-6-8/h2-7,18H,13H2,1H3,(H,16,17)/t7-,12?/m0/s1

InChIKey

QVQSCEBREHLSGI-KAJCPDDVSA-N

Compound name

(4S)-4-amino-2-benzoyl-3-oxo-2-sulfanylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 267.05652 Da
Monoisotopic Mass: -1.3
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]+	268.063796	158.9
[M+Na]+	290.045738	163.2
[M-H]-	266.049244	160.2
[M+NH4]+	285.090343	173.7
[M+K]+	306.019678	161.1
[M+H-H2O]+	250.053780	152.8
[M+HCOO]-	312.054721	171.7
[M+CH3COO]-	326.070371	195.4
[M+Na-2H]-	288.031186	158.1
[M]+	267.05597142	159.0
[M]-	267.05706858	159.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.