CID 111277

1-phenylallyl acetate

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC(=O)OC(C=C)C1=CC=CC=C1

InChI

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

InChIKey

WAUKBOOEPYNAGU-UHFFFAOYSA-N

Compound name

1-phenylprop-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1595
Patents: 176.08372 Da
Monoisotopic Mass: 2.5
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	137.5
[M+Na]+	199.072938	144.2
[M-H]-	175.076444	141.0
[M+NH4]+	194.117543	157.5
[M+K]+	215.046878	142.7
[M+H-H2O]+	159.080980	131.7
[M+HCOO]-	221.081921	160.4
[M+CH3COO]-	235.097571	180.7
[M+Na-2H]-	197.058386	142.3
[M]+	176.08317142	138.3
[M]-	176.08426858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe