CID 85646

1,2,4,5-benzenetetracarboxylic acid, 1,4-diethyl ester

Structural Information

Molecular Formula
C14H14O8
SMILES
CCOC(=O)C1=CC(=C(C=C1C(=O)O)C(=O)OCC)C(=O)O
InChI
InChI=1S/C14H14O8/c1-3-21-13(19)9-5-8(12(17)18)10(14(20)22-4-2)6-7(9)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
FKBDSZNRJFOVHK-UHFFFAOYSA-N
Compound name
2,5-bis(ethoxycarbonyl)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

211
Patents

310.06888 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07616 162.4
[M+Na]+ 333.05810 168.9
[M-H]- 309.06160 163.7
[M+NH4]+ 328.10270 175.5
[M+K]+ 349.03204 168.9
[M+H-H2O]+ 293.06614 156.2
[M+HCOO]- 355.06708 180.8
[M+CH3COO]- 369.08273 201.1
[M+Na-2H]- 331.04355 160.9
[M]+ 310.06833 167.7
[M]- 310.06943 167.7
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