CID 2780764

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

Structural Information

Molecular Formula
C3H3F3N4S
SMILES
C1(=NNC(=S)N1N)C(F)(F)F
InChI
InChI=1S/C3H3F3N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h7H2,(H,9,11)
InChIKey
CTUZXHZTENNONS-UHFFFAOYSA-N
Compound name
4-amino-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

184.00305 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01033 129.4
[M+Na]+ 206.99227 141.1
[M-H]- 182.99577 124.7
[M+NH4]+ 202.03687 146.9
[M+K]+ 222.96621 136.8
[M+H-H2O]+ 167.00031 120.8
[M+HCOO]- 229.00125 141.9
[M+CH3COO]- 243.01690 176.4
[M+Na-2H]- 204.97772 131.1
[M]+ 184.00250 124.1
[M]- 184.00360 124.1
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