CID 135434331

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

Structural Information

Molecular Formula
C18H12FN5O7
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-])C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H12FN5O7/c19-11-5-4-10(7-12(11)24(30)31)21-18(29)20-9-3-1-2-8(6-9)15-22-13(17(27)28)14(25)16(26)23-15/h1-7,25H,(H,27,28)(H2,20,21,29)(H,22,23,26)
InChIKey
UGFNXWHACJJQLP-UHFFFAOYSA-N
Compound name
2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.07208 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07936 189.1
[M+Na]+ 452.06130 194.0
[M-H]- 428.06480 192.4
[M+NH4]+ 447.10590 191.7
[M+K]+ 468.03524 185.2
[M+H-H2O]+ 412.06934 181.9
[M+HCOO]- 474.07028 207.2
[M+CH3COO]- 488.08593 219.2
[M+Na-2H]- 450.04675 193.7
[M]+ 429.07153 184.3
[M]- 429.07263 184.3
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.