CID 7435

Methyl 3-methylbenzoate

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

2
Annotation Hits: 4
References: 4947
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	129.6
[M+Na]+	173.05730	142.9
[M+NH4]+	168.10190	138.4
[M+K]+	189.03124	136.7
[M-H]-	149.06080	131.7
[M+Na-2H]-	171.04275	136.9
[M]+	150.06753	132.1
[M]-	150.06863	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe