CID 46931021

921619-89-8

Structural Information

Molecular Formula
C22H14O8
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
HQCSLVYEWMDWIZ-UHFFFAOYSA-N
Compound name
5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

141
Patents

406.06888 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07616 188.2
[M+Na]+ 429.05810 193.5
[M-H]- 405.06160 193.4
[M+NH4]+ 424.10270 194.9
[M+K]+ 445.03204 190.7
[M+H-H2O]+ 389.06614 179.5
[M+HCOO]- 451.06708 203.1
[M+CH3COO]- 465.08273 217.7
[M+Na-2H]- 427.04355 185.3
[M]+ 406.06833 188.3
[M]- 406.06943 188.3
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