CID 412786

54631-37-7

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

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

InChI

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

InChIKey

QXRCVKLRAOSZCP-UHFFFAOYSA-N

Compound name

2-amino-4-oxo-4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 87
Patents: 193.0739 Da
Monoisotopic Mass: -2.0
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	141.6
[M+Na]+	216.06312	147.0
[M-H]-	192.06662	143.2
[M+NH4]+	211.10772	159.2
[M+K]+	232.03706	145.4
[M+H-H2O]+	176.07116	135.5
[M+HCOO]-	238.07210	162.8
[M+CH3COO]-	252.08775	183.0
[M+Na-2H]-	214.04857	144.2
[M]+	193.07335	139.2
[M]-	193.07445	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe