CID 85827

15329-69-8

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: 107
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	144.6
[M+Na]+	228.06312	150.1
[M-H]-	204.06662	146.5
[M+NH4]+	223.10772	162.1
[M+K]+	244.03706	147.5
[M+H-H2O]+	188.07116	138.2
[M+HCOO]-	250.07210	167.3
[M+CH3COO]-	264.08775	183.5
[M+Na-2H]-	226.04857	149.0
[M]+	205.07335	143.3
[M]-	205.07445	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe