CID 7435

99-36-5

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

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

InChI

InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3

InChIKey

CPXCDEMFNPKOEF-UHFFFAOYSA-N

Compound name

methyl 3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 5544
Patents: 150.06808 Da
Monoisotopic Mass: 2.8
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	128.4
[M+Na]+	173.05730	136.9
[M-H]-	149.06080	132.6
[M+NH4]+	168.10190	150.0
[M+K]+	189.03124	136.1
[M+H-H2O]+	133.06534	123.2
[M+HCOO]-	195.06628	152.8
[M+CH3COO]-	209.08193	175.8
[M+Na-2H]-	171.04275	134.9
[M]+	150.06753	130.3
[M]-	150.06863	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe