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

11
Patents

328.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.101976 172.0
[M+Na]+ 351.083918 179.2
[M-H]- 327.087424 179.2
[M+NH4]+ 346.128523 185.7
[M+K]+ 367.057858 178.2
[M+H-H2O]+ 311.091960 163.9
[M+HCOO]- 373.092901 193.9
[M+CH3COO]- 387.108551 208.3
[M+Na-2H]- 349.069366 172.6
[M]+ 328.09415142 178.1
[M]- 328.09524858 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