CID 135434323

5,6-dihydroxy-2-(3-{[(3-nitrophenyl)amino]carbonylamino}phenyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N5O7
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H13N5O7/c24-14-13(17(26)27)21-15(22-16(14)25)9-3-1-4-10(7-9)19-18(28)20-11-5-2-6-12(8-11)23(29)30/h1-8,24H,(H,26,27)(H2,19,20,28)(H,21,22,25)
InChIKey
QMDJEFNHGLPKAV-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(3-nitrophenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0815 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.08878 185.8
[M+Na]+ 434.07072 189.8
[M-H]- 410.07422 190.1
[M+NH4]+ 429.11532 188.9
[M+K]+ 450.04466 181.4
[M+H-H2O]+ 394.07876 179.4
[M+HCOO]- 456.07970 205.0
[M+CH3COO]- 470.09535 215.2
[M+Na-2H]- 432.05617 191.7
[M]+ 411.08095 181.6
[M]- 411.08205 181.6
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

No patent data available for this compound.