CID 11406

Allyl benzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2

InChIKey

LYJHVEDILOKZCG-UHFFFAOYSA-N

Compound name

prop-2-enyl benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 29218
Patents: 162.06808 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]+	163.07536	132.7
[M+Na]+	185.05730	140.1
[M-H]-	161.06080	136.3
[M+NH4]+	180.10190	153.3
[M+K]+	201.03124	138.3
[M+H-H2O]+	145.06534	127.0
[M+HCOO]-	207.06628	156.9
[M+CH3COO]-	221.08193	176.8
[M+Na-2H]-	183.04275	139.3
[M]+	162.06753	133.8
[M]-	162.06863	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe