CID 135434191

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

Structural Information

Molecular Formula
C21H14ClN3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC4=C(C=C3)C(=CC=C4)Cl
InChI
InChI=1S/C21H14ClN3O6S/c22-15-6-3-4-11-10-12(8-9-13(11)15)32(30,31)25-16-7-2-1-5-14(16)19-23-17(21(28)29)18(26)20(27)24-19/h1-10,25-26H,(H,28,29)(H,23,24,27)
InChIKey
XCTAQXFLJOUDHW-UHFFFAOYSA-N
Compound name
2-[2-[(5-chloronaphthalen-2-yl)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

471.02917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.03645 201.9
[M+Na]+ 494.01839 211.0
[M-H]- 470.02189 207.1
[M+NH4]+ 489.06299 206.8
[M+K]+ 509.99233 203.7
[M+H-H2O]+ 454.02643 193.5
[M+HCOO]- 516.02737 208.4
[M+CH3COO]- 530.04302 227.3
[M+Na-2H]- 492.00384 206.2
[M]+ 471.02862 206.1
[M]- 471.02972 206.1
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.