CID 8785

Benzyl acetate

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

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

InChI

InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

QUKGYYKBILRGFE-UHFFFAOYSA-N

Compound name

benzyl acetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 114
References: 212505
Patents: 150.06808 Da
Monoisotopic Mass: 2.0
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]+	151.07536	130.2
[M+Na]+	173.05730	143.0
[M+NH4]+	168.10190	139.0
[M+K]+	189.03124	136.7
[M-H]-	149.06080	132.2
[M+Na-2H]-	171.04275	137.7
[M]+	150.06753	132.5
[M]-	150.06863	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe