CID 135434279

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

Structural Information

Molecular Formula
C17H10Cl3N3O6S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H10Cl3N3O6S/c18-9-5-11(20)12(6-10(9)19)30(28,29)23-8-3-1-2-7(4-8)15-21-13(17(26)27)14(24)16(25)22-15/h1-6,23-24H,(H,26,27)(H,21,22,25)
InChIKey
ZVFMUROSJJQMAO-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2,4,5-trichlorophenyl)sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.93558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.94286 193.8
[M+Na]+ 511.92480 204.0
[M-H]- 487.92830 197.7
[M+NH4]+ 506.96940 198.7
[M+K]+ 527.89874 197.0
[M+H-H2O]+ 471.93284 188.0
[M+HCOO]- 533.93378 192.2
[M+CH3COO]- 547.94943 226.7
[M+Na-2H]- 509.91025 194.5
[M]+ 488.93503 199.6
[M]- 488.93613 199.6
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.