CID 591374

N-(4-nitrobenzoyl)-beta-alanine

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₅

SMILES

C1=CC(=CC=C1C(=O)NCCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)

InChIKey

PDTLZWITKYGYDN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 72
Patents: 238.05898 Da
Monoisotopic Mass: 0.5
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]+	239.06626	148.6
[M+Na]+	261.04820	158.4
[M+NH4]+	256.09280	153.9
[M+K]+	277.02214	157.6
[M-H]-	237.05170	149.6
[M+Na-2H]-	259.03365	152.4
[M]+	238.05843	149.6
[M]-	238.05953	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe