CID 135434230

2-(2-{[(3-chloro-2-methylphenyl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H14ClN3O6S
SMILES
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14ClN3O6S/c1-9-11(19)6-4-8-13(9)29(27,28)22-12-7-3-2-5-10(12)16-20-14(18(25)26)15(23)17(24)21-16/h2-8,22-23H,1H3,(H,25,26)(H,20,21,24)
InChIKey
QSYJDWSMYSYPEK-UHFFFAOYSA-N
Compound name
2-[2-[(3-chloro-2-methylphenyl)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

435.02917 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03645 193.7
[M+Na]+ 458.01839 202.9
[M-H]- 434.02189 198.4
[M+NH4]+ 453.06299 199.3
[M+K]+ 473.99233 195.7
[M+H-H2O]+ 418.02643 185.7
[M+HCOO]- 480.02737 201.4
[M+CH3COO]- 494.04302 220.2
[M+Na-2H]- 456.00384 195.5
[M]+ 435.02862 197.7
[M]- 435.02972 197.7
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.