CID 79332

Methyl 3-methoxybenzoate

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

COC1=CC=CC(=C1)C(=O)OC

InChI

InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3

InChIKey

DUKYPQBGYRJVAN-UHFFFAOYSA-N

Compound name

methyl 3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 690
Patents: 166.06299 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]+	167.070266	131.7
[M+Na]+	189.052208	140.1
[M-H]-	165.055714	135.8
[M+NH4]+	184.096813	152.5
[M+K]+	205.026148	139.7
[M+H-H2O]+	149.060250	126.1
[M+HCOO]-	211.061191	156.2
[M+CH3COO]-	225.076841	177.8
[M+Na-2H]-	187.037656	138.1
[M]+	166.06244142	135.0
[M]-	166.06353858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe