CID 139597783

5,7-di-oh-xde-742

Structural Information

Molecular Formula
C12H9F3N6O5S
SMILES
COC1=NC=CC(=C1S(=O)(=O)NC2=NN3C(=CC(=O)NC3=N2)O)C(F)(F)F
InChI
InChI=1S/C12H9F3N6O5S/c1-26-9-8(5(2-3-16-9)12(13,14)15)27(24,25)20-10-18-11-17-6(22)4-7(23)21(11)19-10/h2-4,23H,1H3,(H2,17,18,19,20,22)
InChIKey
XAYNJCXEKUZVGD-UHFFFAOYSA-N
Compound name
N-(7-hydroxy-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

406.03073 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.038006 186.9
[M+Na]+ 429.019948 199.7
[M-H]- 405.023454 184.4
[M+NH4]+ 424.064553 193.0
[M+K]+ 444.993888 193.1
[M+H-H2O]+ 389.027990 177.0
[M+HCOO]- 451.028931 195.3
[M+CH3COO]- 465.044581 214.6
[M+Na-2H]- 427.005396 191.9
[M]+ 406.03018142 189.2
[M]- 406.03127858 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.