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]+ 395.09862 186.8
[M+Na]+ 417.08056 191.5
[M-H]- 393.08406 190.7
[M+NH4]+ 412.12516 191.3
[M+K]+ 433.05450 187.7
[M+H-H2O]+ 377.08860 176.1
[M+HCOO]- 439.08954 204.1
[M+CH3COO]- 453.10519 221.0
[M+Na-2H]- 415.06601 189.1
[M]+ 394.09079 185.2
[M]- 394.09189 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.