CID 2148

4-aminohippuric acid

Structural Information

Molecular Formula

C₉H₁₀N₂O₃

SMILES

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

InChI

InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

InChIKey

HSMNQINEKMPTIC-UHFFFAOYSA-N

Compound name

2-[(4-aminobenzoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 2689
References: 3745
Patents: 194.06914 Da
Monoisotopic Mass: -0.9
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]+	195.076416	140.3
[M+Na]+	217.058358	146.4
[M-H]-	193.061864	142.3
[M+NH4]+	212.102963	157.9
[M+K]+	233.032298	144.6
[M+H-H2O]+	177.066400	134.0
[M+HCOO]-	239.067341	163.8
[M+CH3COO]-	253.082991	184.8
[M+Na-2H]-	215.043806	144.3
[M]+	194.06859142	137.7
[M]-	194.06968858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe