CID 135434241

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

Structural Information

Molecular Formula
C17H10BrF2N3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=C(C=C(C=C3F)Br)F
InChI
InChI=1S/C17H10BrF2N3O6S/c18-7-5-9(19)14(10(20)6-7)30(28,29)23-11-4-2-1-3-8(11)15-21-12(17(26)27)13(24)16(25)22-15/h1-6,23-24H,(H,26,27)(H,21,22,25)
InChIKey
PQZGCPRJAVTGTQ-UHFFFAOYSA-N
Compound name
2-[2-[(4-bromo-2,6-difluorophenyl)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

500.94418 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.95146 189.6
[M+Na]+ 523.93340 201.2
[M-H]- 499.93690 194.0
[M+NH4]+ 518.97800 195.8
[M+K]+ 539.90734 186.6
[M+H-H2O]+ 483.94144 185.2
[M+HCOO]- 545.94238 198.0
[M+CH3COO]- 559.95803 227.6
[M+Na-2H]- 521.91885 192.0
[M]+ 500.94363 207.5
[M]- 500.94473 207.5
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.