CID 752603

6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thiol

Structural Information

Molecular Formula
C7H4F3N3S
SMILES
C1=CC2=NNC(=S)N2C=C1C(F)(F)F
InChI
InChI=1S/C7H4F3N3S/c8-7(9,10)4-1-2-5-11-12-6(14)13(5)3-4/h1-3H,(H,12,14)
InChIKey
KQDBGOYFEMRBJM-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.0078 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.015076 138.1
[M+Na]+ 241.997018 151.9
[M-H]- 218.000524 135.1
[M+NH4]+ 237.041623 156.2
[M+K]+ 257.970958 146.1
[M+H-H2O]+ 202.005060 129.7
[M+HCOO]- 264.006001 150.6
[M+CH3COO]- 278.021651 150.7
[M+Na-2H]- 239.982466 142.5
[M]+ 219.00725142 136.8
[M]- 219.00834858 136.8
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.