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]+ 220.01508 138.1
[M+Na]+ 241.99702 151.9
[M-H]- 218.00052 135.1
[M+NH4]+ 237.04162 156.2
[M+K]+ 257.97096 146.1
[M+H-H2O]+ 202.00506 129.7
[M+HCOO]- 264.00600 150.6
[M+CH3COO]- 278.02165 150.7
[M+Na-2H]- 239.98247 142.5
[M]+ 219.00725 136.8
[M]- 219.00835 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.