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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 139.2
[M+Na]+ 215.10426 149.3
[M-H]- 191.10776 144.1
[M+NH4]+ 210.14886 160.1
[M+K]+ 231.07820 147.8
[M+H-H2O]+ 175.11230 134.2
[M+HCOO]- 237.11324 162.6
[M+CH3COO]- 251.12889 188.4
[M+Na-2H]- 213.08971 142.2
[M]+ 192.11449 143.4
[M]- 192.11559 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe