CID 15717

Allyl phenylacetate

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

InChIKey

ZCDYAMJXVAUTIM-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1
References: 1102
Patents: 176.08372 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]+	177.090996	137.4
[M+Na]+	199.072938	144.4
[M-H]-	175.076444	140.8
[M+NH4]+	194.117543	157.5
[M+K]+	215.046878	142.3
[M+H-H2O]+	159.080980	131.5
[M+HCOO]-	221.081921	161.3
[M+CH3COO]-	235.097571	179.8
[M+Na-2H]-	197.058386	143.4
[M]+	176.08317142	138.9
[M]-	176.08426858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe