CID 87083

M-methylbenzyl acetate

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3

InChIKey

QPTQLFCBVFKFLY-UHFFFAOYSA-N

Compound name

(3-methylphenyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 58
Patents: 164.08372 Da
Monoisotopic Mass: 2.3
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]+	165.09100	134.1
[M+Na]+	187.07294	147.2
[M+NH4]+	182.11754	142.8
[M+K]+	203.04688	140.8
[M-H]-	163.07644	136.2
[M+Na-2H]-	185.05839	141.2
[M]+	164.08317	136.6
[M]-	164.08427	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe