CID 85827

N-benzylmaleamic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

C1=CC=C(C=C1)CNC(=O)C=CC(=O)O

InChI

InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)

InChIKey

BHWGQIYJCMMSNM-UHFFFAOYSA-N

Compound name

4-(benzylamino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 142
Patents: 205.0739 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]+	206.08118	145.7
[M+Na]+	228.06312	155.5
[M+NH4]+	223.10772	151.9
[M+K]+	244.03706	150.5
[M-H]-	204.06662	146.0
[M+Na-2H]-	226.04857	150.5
[M]+	205.07335	146.7
[M]-	205.07445	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe