CID 135434243

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

Structural Information

Molecular Formula
C17H10F3N3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=C(C(=C(C=C3)F)F)F
InChI
InChI=1S/C17H10F3N3O6S/c18-8-5-6-10(12(20)11(8)19)30(28,29)23-9-4-2-1-3-7(9)15-21-13(17(26)27)14(24)16(25)22-15/h1-6,23-24H,(H,26,27)(H,21,22,25)
InChIKey
JJEPNBOZEFMIOK-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[(2,3,4-trifluorophenyl)sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.02423 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03151 193.7
[M+Na]+ 464.01345 203.7
[M-H]- 440.01695 194.5
[M+NH4]+ 459.05805 198.0
[M+K]+ 479.98739 196.2
[M+H-H2O]+ 424.02149 182.0
[M+HCOO]- 486.02243 202.8
[M+CH3COO]- 500.03808 223.1
[M+Na-2H]- 461.99890 193.7
[M]+ 441.02368 192.3
[M]- 441.02478 192.3
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.