CID 135434225

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

Structural Information

Molecular Formula
C18H11ClF3N3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=C(C=C(C=C3)C(F)(F)F)Cl
InChI
InChI=1S/C18H11ClF3N3O6S/c19-10-7-8(18(20,21)22)5-6-12(10)32(30,31)25-11-4-2-1-3-9(11)15-23-13(17(28)29)14(26)16(27)24-15/h1-7,25-26H,(H,28,29)(H,23,24,27)
InChIKey
JKPXTZCMPOTBGA-UHFFFAOYSA-N
Compound name
2-[2-[[2-chloro-4-(trifluoromethyl)phenyl]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

489.00092 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.00820 200.3
[M+Na]+ 511.99014 209.8
[M-H]- 487.99364 201.1
[M+NH4]+ 507.03474 203.6
[M+K]+ 527.96408 202.0
[M+H-H2O]+ 471.99818 189.9
[M+HCOO]- 533.99912 203.4
[M+CH3COO]- 548.01477 227.8
[M+Na-2H]- 509.97559 202.1
[M]+ 489.00037 200.7
[M]- 489.00147 200.7
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.