CID 135434190

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

Structural Information

Molecular Formula
C18H13ClN4O7S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NC(=O)NS(=O)(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H13ClN4O7S/c19-10-6-2-4-8-12(10)31(29,30)23-18(28)20-11-7-3-1-5-9(11)15-21-13(17(26)27)14(24)16(25)22-15/h1-8,24H,(H,26,27)(H2,20,23,28)(H,21,22,25)
InChIKey
MIBRZUDWRUITHR-UHFFFAOYSA-N
Compound name
2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.01935 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.02663 197.3
[M+Na]+ 487.00857 204.4
[M-H]- 463.01207 201.8
[M+NH4]+ 482.05317 201.0
[M+K]+ 502.98251 198.3
[M+H-H2O]+ 447.01661 189.1
[M+HCOO]- 509.01755 205.6
[M+CH3COO]- 523.03320 226.0
[M+Na-2H]- 484.99402 200.4
[M]+ 464.01880 200.3
[M]- 464.01990 200.3
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.