CID 140311804

2072482-88-1

Structural Information

Molecular Formula
C12H12F3N3O2S
SMILES
CC(C)SCC1=NN=C2N1C(=CC=C2C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H12F3N3O2S/c1-6(2)21-5-9-16-17-10-7(11(19)20)3-4-8(18(9)10)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKey
JTQBHHHPMQFROS-UHFFFAOYSA-N
Compound name
3-(propan-2-ylsulfanylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06024 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06752 166.5
[M+Na]+ 342.04946 177.6
[M-H]- 318.05296 163.2
[M+NH4]+ 337.09406 180.3
[M+K]+ 358.02340 172.8
[M+H-H2O]+ 302.05750 157.6
[M+HCOO]- 364.05844 175.6
[M+CH3COO]- 378.07409 203.0
[M+Na-2H]- 340.03491 166.3
[M]+ 319.05969 168.9
[M]- 319.06079 168.9
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.