CID 349701

Methyl 2,3,5,6-tetramethylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1=CC(=C(C(=C1C)C(=O)OC)C)C

InChI

InChI=1S/C12H16O2/c1-7-6-8(2)10(4)11(9(7)3)12(13)14-5/h6H,1-5H3

InChIKey

GMSOGDJHFPQOBM-UHFFFAOYSA-N

Compound name

methyl 2,3,5,6-tetramethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 192.11504 Da
Monoisotopic Mass: 3.2
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]+	193.12232	141.9
[M+Na]+	215.10426	155.7
[M+NH4]+	210.14886	150.3
[M+K]+	231.07820	149.5
[M-H]-	191.10776	144.1
[M+Na-2H]-	213.08971	147.8
[M]+	192.11449	144.6
[M]-	192.11559	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe