CID 520902

Methyl 3,4-dimethylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3

InChIKey

PTSSKYUSCIALKU-UHFFFAOYSA-N

Compound name

methyl 3,4-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 252
Patents: 164.08372 Da
Monoisotopic Mass: 3.1
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	133.6
[M+Na]+	187.07294	147.1
[M+NH4]+	182.11754	142.3
[M+K]+	203.04688	140.9
[M-H]-	163.07644	135.8
[M+Na-2H]-	185.05839	140.5
[M]+	164.08317	136.2
[M]-	164.08427	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe