CID 7598

4-anilino-4-oxobutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

C1=CC=C(C=C1)NC(=O)CCC(=O)O

InChI

InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

InChIKey

KTFGFGGLCMGYTP-UHFFFAOYSA-N

Compound name

4-anilino-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 421
Patents: 193.0739 Da
Monoisotopic Mass: 0.6
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	141.9
[M+Na]+	216.06312	151.8
[M+NH4]+	211.10772	148.5
[M+K]+	232.03706	147.2
[M-H]-	192.06662	142.5
[M+Na-2H]-	214.04857	147.1
[M]+	193.07335	143.0
[M]-	193.07445	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe