CID 84245

1,4-benzenedicarboxylic acid, 2-methyl-, 1,4-dimethyl ester

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1=C(C=CC(=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3
InChIKey
DXIRJLBDSXBZCS-UHFFFAOYSA-N
Compound name
dimethyl 2-methylbenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

434
Patents

208.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 141.7
[M+Na]+ 231.06278 150.2
[M-H]- 207.06628 146.0
[M+NH4]+ 226.10738 161.0
[M+K]+ 247.03672 149.9
[M+H-H2O]+ 191.07082 136.0
[M+HCOO]- 253.07176 165.0
[M+CH3COO]- 267.08741 186.5
[M+Na-2H]- 229.04823 145.2
[M]+ 208.07301 146.2
[M]- 208.07411 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe