CID 349701

2,3,5,6-tetramethyl-benzoic acid methyl ester

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]+	193.122316	139.2
[M+Na]+	215.104258	149.3
[M-H]-	191.107764	144.1
[M+NH4]+	210.148863	160.1
[M+K]+	231.078198	147.8
[M+H-H2O]+	175.112300	134.2
[M+HCOO]-	237.113241	162.6
[M+CH3COO]-	251.128891	188.4
[M+Na-2H]-	213.089706	142.2
[M]+	192.11449142	143.4
[M]-	192.11558858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe