CID 24707669

4-(prop-2-enamidomethyl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

C=CC(=O)NCC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H11NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h2-6H,1,7H2,(H,12,13)(H,14,15)

InChIKey

VENMKKYKKJTETN-UHFFFAOYSA-N

Compound name

4-[(prop-2-enoylamino)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 205.0739 Da
Monoisotopic Mass: 1.2
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]+	206.081176	143.7
[M+Na]+	228.063118	150.2
[M-H]-	204.066624	146.0
[M+NH4]+	223.107723	161.5
[M+K]+	244.037058	147.6
[M+H-H2O]+	188.071160	137.6
[M+HCOO]-	250.072101	166.4
[M+CH3COO]-	264.087751	185.4
[M+Na-2H]-	226.048566	147.5
[M]+	205.07335142	142.9
[M]-	205.07444858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe