CID 719629

N-(4-aminobenzoyl)-beta-alanine

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

C1=CC(=CC=C1C(=O)NCCC(=O)O)N

InChI

InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)

InChIKey

VHAXWROFYVPXMZ-UHFFFAOYSA-N

Compound name

3-[(4-aminobenzoyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 348
Patents: 208.0848 Da
Monoisotopic Mass: 0.0
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]+	209.09208	145.7
[M+Na]+	231.07402	154.3
[M+NH4]+	226.11862	151.6
[M+K]+	247.04796	150.6
[M-H]-	207.07752	146.3
[M+Na-2H]-	229.05947	149.8
[M]+	208.08425	146.5
[M]-	208.08535	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe