CID 127868

(3-nitrobenzoyl)alanine

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₅

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(=O)O)N

InChI

InChI=1S/C10H10N2O5/c11-8(10(14)15)5-9(13)6-2-1-3-7(4-6)12(16)17/h1-4,8H,5,11H2,(H,14,15)

InChIKey

KBJZPNMDKSNLIZ-UHFFFAOYSA-N

Compound name

2-amino-4-(3-nitrophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 4
Patents: 238.05898 Da
Monoisotopic Mass: -2.2
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]+	239.06626	148.1
[M+Na]+	261.04820	157.2
[M+NH4]+	256.09280	153.2
[M+K]+	277.02214	157.5
[M-H]-	237.05170	148.7
[M+Na-2H]-	259.03365	151.1
[M]+	238.05843	148.9
[M]-	238.05953	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe