CID 135434258

2-(2-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12FN3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=CC=C3F
InChI
InChI=1S/C17H12FN3O6S/c18-10-6-2-4-8-12(10)28(26,27)21-11-7-3-1-5-9(11)15-19-13(17(24)25)14(22)16(23)20-15/h1-8,21-22H,(H,24,25)(H,19,20,23)
InChIKey
JMFIEDFBKIOXIB-UHFFFAOYSA-N
Compound name
2-[2-[(2-fluorophenyl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.0431 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05038 187.8
[M+Na]+ 428.03232 196.3
[M-H]- 404.03582 190.8
[M+NH4]+ 423.07692 193.3
[M+K]+ 444.00626 189.5
[M+H-H2O]+ 388.04036 177.9
[M+HCOO]- 450.04130 199.3
[M+CH3COO]- 464.05695 215.0
[M+Na-2H]- 426.01777 190.4
[M]+ 405.04255 187.7
[M]- 405.04365 187.7
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.