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]+ 415.10238 188.4
[M+Na]+ 437.08432 193.3
[M-H]- 413.08782 192.5
[M+NH4]+ 432.12892 196.5
[M+K]+ 453.05826 192.8
[M+H-H2O]+ 397.09236 180.3
[M+HCOO]- 459.09330 205.0
[M+CH3COO]- 473.10895 222.0
[M+Na-2H]- 435.06977 184.4
[M]+ 414.09455 194.1
[M]- 414.09565 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