CID 105655

Einecs 267-172-9

Structural Information

Molecular Formula
C17H16O4
SMILES
CC1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H16O4/c1-11-4-6-12(7-5-11)15-10-13(16(18)20-2)8-9-14(15)17(19)21-3/h4-10H,1-3H3
InChIKey
LETKDZPIJVKUHW-UHFFFAOYSA-N
Compound name
dimethyl 2-(4-methylphenyl)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

284.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 163.2
[M+Na]+ 307.09408 171.2
[M-H]- 283.09758 170.5
[M+NH4]+ 302.13868 179.1
[M+K]+ 323.06802 169.0
[M+H-H2O]+ 267.10212 155.6
[M+HCOO]- 329.10306 185.9
[M+CH3COO]- 343.11871 201.5
[M+Na-2H]- 305.07953 165.3
[M]+ 284.10431 167.5
[M]- 284.10541 167.5
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