CID 29064794

4-(2,2,2-trifluoroethyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C4H4F3N3S
SMILES
C1=NNC(=S)N1CC(F)(F)F
InChI
InChI=1S/C4H4F3N3S/c5-4(6,7)1-10-2-8-9-3(10)11/h2H,1H2,(H,9,11)
InChIKey
UJZSLGPGKBTIJD-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0078 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.01508 137.6
[M+Na]+ 205.99702 145.2
[M+NH4]+ 201.04162 142.3
[M+K]+ 221.97096 141.2
[M-H]- 182.00052 132.0
[M+Na-2H]- 203.98247 139.5
[M]+ 183.00725 137.0
[M]- 183.00835 137.0
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.