CID 3084957

1,2-benzenedicarboxylic acid, 4,4'-carbonylbis-, ar,ar'-diethyl ester

Structural Information

Molecular Formula
C21H18O9
SMILES
CCOC(=O)C1=C(C=C(C=C1)C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)OCC)C(=O)O
InChI
InChI=1S/C21H18O9/c1-3-29-20(27)14-8-6-11(9-15(14)19(25)26)17(22)12-5-7-13(18(23)24)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
BYFOQPSEUXLIOQ-UHFFFAOYSA-N
Compound name
4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

414.0951 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 190.1
[M+Na]+ 437.08432 198.9
[M+NH4]+ 432.12892 191.5
[M+K]+ 453.05826 198.0
[M-H]- 413.08782 188.3
[M+Na-2H]- 435.06977 191.9
[M]+ 414.09455 190.2
[M]- 414.09565 190.2
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