CID 6420149

2490412-71-8

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

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

InChI

InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)

InChIKey

BIASMBPERGWEBX-UHFFFAOYSA-N

Compound name

4-(2-aminophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 30
Patents: 193.0739 Da
Monoisotopic Mass: 1.1
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	141.5
[M+Na]+	216.06312	151.4
[M+NH4]+	211.10772	148.0
[M+K]+	232.03706	147.3
[M-H]-	192.06662	141.9
[M+Na-2H]-	214.04857	146.0
[M]+	193.07335	142.6
[M]-	193.07445	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe