CID 405995

Methyl n-(2-mercaptobenzoyl)-beta-alaninate

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

COC(=O)CCNC(=O)C1=CC=CC=C1S

InChI

InChI=1S/C11H13NO3S/c1-15-10(13)6-7-12-11(14)8-4-2-3-5-9(8)16/h2-5,16H,6-7H2,1H3,(H,12,14)

InChIKey

FGOMGUDFRABOMN-UHFFFAOYSA-N

Compound name

methyl 3-[(2-sulfanylbenzoyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 239.06161 Da
Monoisotopic Mass: 1.2
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]+	240.06889	152.2
[M+Na]+	262.05083	158.7
[M-H]-	238.05433	155.8
[M+NH4]+	257.09543	169.9
[M+K]+	278.02477	156.4
[M+H-H2O]+	222.05887	145.5
[M+HCOO]-	284.05981	170.7
[M+CH3COO]-	298.07546	191.8
[M+Na-2H]-	260.03628	153.6
[M]+	239.06106	156.0
[M]-	239.06216	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe