CID 39390

3-vinylbenzaldehyde

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H8O/c1-2-8-4-3-5-9(6-8)7-10/h2-7H,1H2

InChIKey

CATOVPRCMWIZLR-UHFFFAOYSA-N

Compound name

3-ethenylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 587
Patents: 132.05751 Da
Monoisotopic Mass: 2.4
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]+	133.06479	123.2
[M+Na]+	155.04673	132.2
[M-H]-	131.05023	127.3
[M+NH4]+	150.09133	145.4
[M+K]+	171.02067	129.8
[M+H-H2O]+	115.05477	118.1
[M+HCOO]-	177.05571	148.5
[M+CH3COO]-	191.07136	172.7
[M+Na-2H]-	153.03218	131.0
[M]+	132.05696	123.6
[M]-	132.05806	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe