CID 91637

2-methylhippuric acid

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CC1=CC=CC=C1C(=O)NCC(=O)O

InChI

InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

InChIKey

YOEBAVRJHRCKRE-UHFFFAOYSA-N

Compound name

2-[(2-methylbenzoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 39
References: 219
Patents: 193.0739 Da
Monoisotopic Mass: 0.7
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]+	194.08118	140.5
[M+Na]+	216.06312	147.1
[M-H]-	192.06662	142.9
[M+NH4]+	211.10772	158.8
[M+K]+	232.03706	145.3
[M+H-H2O]+	176.07116	134.5
[M+HCOO]-	238.07210	163.3
[M+CH3COO]-	252.08775	183.2
[M+Na-2H]-	214.04857	144.7
[M]+	193.07335	140.0
[M]-	193.07445	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe