CID 2735161

4-vinylbenzyl acetate

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC(=O)OCC1=CC=C(C=C1)C=C

InChI

InChI=1S/C11H12O2/c1-3-10-4-6-11(7-5-10)8-13-9(2)12/h3-7H,1,8H2,2H3

InChIKey

LEIKPUSDAWATBV-UHFFFAOYSA-N

Compound name

(4-ethenylphenyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 367
Patents: 176.08372 Da
Monoisotopic Mass: 2.9
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]+	177.09100	137.9
[M+Na]+	199.07294	150.8
[M+NH4]+	194.11754	146.1
[M+K]+	215.04688	144.1
[M-H]-	175.07644	139.7
[M+Na-2H]-	197.05839	144.6
[M]+	176.08317	140.2
[M]-	176.08427	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe