CID 7172021

Methyl 2-methoxy-4-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)9(6-7)12-2/h4-6H,1-3H3

InChIKey

LHNVKRSDQCCHEK-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 403
Patents: 180.07864 Da
Monoisotopic Mass: 2.4
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]+	181.08592	135.4
[M+Na]+	203.06786	144.4
[M-H]-	179.07136	139.8
[M+NH4]+	198.11246	156.0
[M+K]+	219.04180	143.8
[M+H-H2O]+	163.07590	130.0
[M+HCOO]-	225.07684	159.7
[M+CH3COO]-	239.09249	182.0
[M+Na-2H]-	201.05331	140.7
[M]+	180.07809	139.5
[M]-	180.07919	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe