CID 14098

4-vinylbenzoic acid

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

C=CC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)

InChIKey

IRQWEODKXLDORP-UHFFFAOYSA-N

Compound name

4-ethenylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 36
References: 22181
Patents: 148.05243 Da
Monoisotopic Mass: 2.7
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]+	149.05971	127.7
[M+Na]+	171.04165	136.0
[M-H]-	147.04515	130.4
[M+NH4]+	166.08625	148.4
[M+K]+	187.01559	133.5
[M+H-H2O]+	131.04969	122.7
[M+HCOO]-	193.05063	150.7
[M+CH3COO]-	207.06628	172.9
[M+Na-2H]-	169.02710	133.6
[M]+	148.05188	127.0
[M]-	148.05298	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe