CID 135434224

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

Structural Information

Molecular Formula
C17H12BrN3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H12BrN3O6S/c18-9-5-7-10(8-6-9)28(26,27)21-12-4-2-1-3-11(12)15-19-13(17(24)25)14(22)16(23)20-15/h1-8,21-22H,(H,24,25)(H,19,20,23)
InChIKey
IEAJUMSCHYBLFS-UHFFFAOYSA-N
Compound name
2-[2-[(4-bromophenyl)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

464.963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.97028 181.8
[M+Na]+ 487.95222 192.1
[M-H]- 463.95572 188.3
[M+NH4]+ 482.99682 189.2
[M+K]+ 503.92616 178.3
[M+H-H2O]+ 447.96026 179.2
[M+HCOO]- 509.96120 192.4
[M+CH3COO]- 523.97685 220.1
[M+Na-2H]- 485.93767 186.8
[M]+ 464.96245 201.0
[M]- 464.96355 201.0
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.