CID 135434263

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

Structural Information

Molecular Formula
C17H13ClN4O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC(=C(C=C3)N)Cl
InChI
InChI=1S/C17H13ClN4O6S/c18-10-7-8(5-6-11(10)19)29(27,28)22-12-4-2-1-3-9(12)15-20-13(17(25)26)14(23)16(24)21-15/h1-7,22-23H,19H2,(H,25,26)(H,20,21,24)
InChIKey
PCRFQZLKRNIYEB-UHFFFAOYSA-N
Compound name
2-[2-[(4-amino-3-chlorophenyl)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

436.02444 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.03172 193.5
[M+Na]+ 459.01366 202.2
[M-H]- 435.01716 197.7
[M+NH4]+ 454.05826 198.4
[M+K]+ 474.98760 194.9
[M+H-H2O]+ 419.02170 185.4
[M+HCOO]- 481.02264 201.9
[M+CH3COO]- 495.03829 222.6
[M+Na-2H]- 456.99911 195.6
[M]+ 436.02389 195.5
[M]- 436.02499 195.5
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.