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]+ 184.015076 129.7
[M+Na]+ 205.997018 141.1
[M-H]- 182.000524 125.1
[M+NH4]+ 201.041623 147.7
[M+K]+ 221.970958 137.2
[M+H-H2O]+ 166.005060 121.1
[M+HCOO]- 228.006001 141.6
[M+CH3COO]- 242.021651 174.1
[M+Na-2H]- 203.982466 132.0
[M]+ 183.00725142 126.2
[M]- 183.00834858 126.2
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.