CID 10431561

4,4'-(1,4-phenylene)bis(pyridine-2,6-dicarboxylic acid)

Structural Information

Molecular Formula
C20H12N2O8
SMILES
C1=CC(=CC=C1C2=CC(=NC(=C2)C(=O)O)C(=O)O)C3=CC(=NC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C20H12N2O8/c23-17(24)13-5-11(6-14(21-13)18(25)26)9-1-2-10(4-3-9)12-7-15(19(27)28)22-16(8-12)20(29)30/h1-8H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
RYFROVLZZNLBPZ-UHFFFAOYSA-N
Compound name
4-[4-(2,6-dicarboxypyridin-4-yl)phenyl]pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.05936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06664 189.7
[M+Na]+ 431.04858 201.2
[M+NH4]+ 426.09318 191.1
[M+K]+ 447.02252 200.0
[M-H]- 407.05208 189.5
[M+Na-2H]- 429.03403 194.3
[M]+ 408.05881 190.7
[M]- 408.05991 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.