CID 135434237

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

Structural Information

Molecular Formula
C21H15F6N3O8S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=C(C=CC(=C3)OCC(F)(F)F)OCC(F)(F)F
InChI
InChI=1S/C21H15F6N3O8S/c22-20(23,24)8-37-10-5-6-13(38-9-21(25,26)27)14(7-10)39(35,36)30-12-4-2-1-3-11(12)17-28-15(19(33)34)16(31)18(32)29-17/h1-7,30-31H,8-9H2,(H,33,34)(H,28,29,32)
InChIKey
SICYBTMSPLLTEW-UHFFFAOYSA-N
Compound name
2-[2-[[2,5-bis(2,2,2-trifluoroethoxy)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

583.0484 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.05568 222.1
[M+Na]+ 606.03762 228.9
[M-H]- 582.04112 218.3
[M+NH4]+ 601.08222 220.0
[M+K]+ 622.01156 223.0
[M+H-H2O]+ 566.04566 207.5
[M+HCOO]- 628.04660 224.0
[M+CH3COO]- 642.06225 245.2
[M+Na-2H]- 604.02307 223.7
[M]+ 583.04785 219.4
[M]- 583.04895 219.4
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.