CID 122944

Einecs 251-189-3

Structural Information

Molecular Formula
C18H16O6
SMILES
COC(=O)C1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H16O6/c1-22-16(19)12-6-4-11(5-7-12)15-10-13(17(20)23-2)8-9-14(15)18(21)24-3/h4-10H,1-3H3
InChIKey
ZLRSGCDCVGSPKI-UHFFFAOYSA-N
Compound name
dimethyl 2-(4-methoxycarbonylphenyl)benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

328.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 172.0
[M+Na]+ 351.08392 179.2
[M-H]- 327.08742 179.2
[M+NH4]+ 346.12852 185.7
[M+K]+ 367.05786 178.2
[M+H-H2O]+ 311.09196 163.9
[M+HCOO]- 373.09290 193.9
[M+CH3COO]- 387.10855 208.3
[M+Na-2H]- 349.06937 172.6
[M]+ 328.09415 178.1
[M]- 328.09525 178.1
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