CID 1583032

4-pyrimidinecarboxylic acid, 2,6-bis(o-carboxyanilino)-, hydrochloride

Structural Information

Molecular Formula
C19H14N4O6
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=NC(=NC(=C2)C(=O)O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C19H14N4O6/c24-16(25)10-5-1-3-7-12(10)20-15-9-14(18(28)29)22-19(23-15)21-13-8-4-2-6-11(13)17(26)27/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,22,23)
InChIKey
XGPGAYNPTTXYNR-UHFFFAOYSA-N
Compound name
2,6-bis(2-carboxyanilino)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.09134 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.098616 186.8
[M+Na]+ 417.080558 191.5
[M-H]- 393.084064 190.7
[M+NH4]+ 412.125163 191.3
[M+K]+ 433.054498 187.7
[M+H-H2O]+ 377.088600 176.1
[M+HCOO]- 439.089541 204.1
[M+CH3COO]- 453.105191 221.0
[M+Na-2H]- 415.066006 189.1
[M]+ 394.09079142 185.2
[M]- 394.09188858 185.2
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

No patent data available for this compound.