CID 135434202

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

Structural Information

Molecular Formula
C19H16ClN3O6S
SMILES
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16ClN3O6S/c1-9-8-14(10(2)7-12(9)20)30(28,29)23-13-6-4-3-5-11(13)17-21-15(19(26)27)16(24)18(25)22-17/h3-8,23-24H,1-2H3,(H,26,27)(H,21,22,25)
InChIKey
HQYLUIMHTJNYCM-UHFFFAOYSA-N
Compound name
2-[2-[(4-chloro-2,5-dimethylphenyl)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

449.04483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05211 198.3
[M+Na]+ 472.03405 207.8
[M-H]- 448.03755 203.2
[M+NH4]+ 467.07865 203.6
[M+K]+ 488.00799 200.6
[M+H-H2O]+ 432.04209 190.3
[M+HCOO]- 494.04303 205.6
[M+CH3COO]- 508.05868 224.5
[M+Na-2H]- 470.01950 198.9
[M]+ 449.04428 203.0
[M]- 449.04538 203.0
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.