CID 2724175

5-(trifluoromethyl)-4h-1,2,4-triazole-3(2h)-thione

Structural Information

Molecular Formula
C3H2F3N3S
SMILES
C1(=NC(=S)NN1)C(F)(F)F
InChI
InChI=1S/C3H2F3N3S/c4-3(5,6)1-7-2(10)9-8-1/h(H2,7,8,9,10)
InChIKey
GNXURBGECTYCRJ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

81
Patents

168.99216 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.99944 125.8
[M+Na]+ 191.98138 137.1
[M-H]- 167.98488 119.9
[M+NH4]+ 187.02598 143.6
[M+K]+ 207.95532 132.6
[M+H-H2O]+ 151.98942 117.6
[M+HCOO]- 213.99036 136.5
[M+CH3COO]- 228.00601 168.5
[M+Na-2H]- 189.96683 128.1
[M]+ 168.99161 120.0
[M]- 168.99271 120.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe