CID 135434233

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

Structural Information

Molecular Formula
C18H12F3N3O6S
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C18H12F3N3O6S/c19-18(20,21)10-6-2-4-8-12(10)31(29,30)24-11-7-3-1-5-9(11)15-22-13(17(27)28)14(25)16(26)23-15/h1-8,24-25H,(H,27,28)(H,22,23,26)
InChIKey
LNHBIEQEJRNUHV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.0399 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.04718 197.5
[M+Na]+ 478.02912 205.7
[M-H]- 454.03262 197.8
[M+NH4]+ 473.07372 200.9
[M+K]+ 494.00306 198.7
[M+H-H2O]+ 438.03716 186.0
[M+HCOO]- 500.03810 204.9
[M+CH3COO]- 514.05375 223.0
[M+Na-2H]- 476.01457 199.9
[M]+ 455.03935 195.0
[M]- 455.04045 195.0
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.