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
2
Annotation Hits

0
References

25
Patents

414.0951 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.102376 188.4
[M+Na]+ 437.084318 193.3
[M-H]- 413.087824 192.5
[M+NH4]+ 432.128923 196.5
[M+K]+ 453.058258 192.8
[M+H-H2O]+ 397.092360 180.3
[M+HCOO]- 459.093301 205.0
[M+CH3COO]- 473.108951 222.0
[M+Na-2H]- 435.069766 184.4
[M]+ 414.09455142 194.1
[M]- 414.09564858 194.1
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