CID 135434268

5,6-dihydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H12N4O7
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O7/c23-14-13(18(26)27)20-15(21-17(14)25)11-6-1-2-7-12(11)19-16(24)9-4-3-5-10(8-9)22(28)29/h1-8,23H,(H,19,24)(H,26,27)(H,20,21,25)
InChIKey
ZDOGJPOCNASHGR-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07788 183.6
[M+Na]+ 419.05982 188.5
[M-H]- 395.06332 187.9
[M+NH4]+ 414.10442 187.7
[M+K]+ 435.03376 179.9
[M+H-H2O]+ 379.06786 177.5
[M+HCOO]- 441.06880 201.8
[M+CH3COO]- 455.08445 210.4
[M+Na-2H]- 417.04527 188.6
[M]+ 396.07005 180.1
[M]- 396.07115 180.1
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.