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]+ 407.03801 186.9
[M+Na]+ 429.01995 199.7
[M-H]- 405.02345 184.4
[M+NH4]+ 424.06455 193.0
[M+K]+ 444.99389 193.1
[M+H-H2O]+ 389.02799 177.0
[M+HCOO]- 451.02893 195.3
[M+CH3COO]- 465.04458 214.6
[M+Na-2H]- 427.00540 191.9
[M]+ 406.03018 189.2
[M]- 406.03128 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.