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: 368
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]+	177.090996	136.4
[M+Na]+	199.072938	144.4
[M-H]-	175.076444	140.3
[M+NH4]+	194.117543	156.9
[M+K]+	215.046878	142.4
[M+H-H2O]+	159.080980	130.8
[M+HCOO]-	221.081921	160.3
[M+CH3COO]-	235.097571	180.9
[M+Na-2H]-	197.058386	141.8
[M]+	176.08317142	138.3
[M]-	176.08426858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe