CID 29063181

5-[(2,2,2-trifluoroethyl)amino]-1,3,4-thiadiazole-2-thiol

Structural Information

Molecular Formula
C4H4F3N3S2
SMILES
C(C(F)(F)F)NC1=NNC(=S)S1
InChI
InChI=1S/C4H4F3N3S2/c5-4(6,7)1-8-2-9-10-3(11)12-2/h1H2,(H,8,9)(H,10,11)
InChIKey
CCXVNUIBDLAADX-UHFFFAOYSA-N
Compound name
5-(2,2,2-trifluoroethylamino)-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.97987 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.98715 133.4
[M+Na]+ 237.96909 143.9
[M-H]- 213.97259 129.7
[M+NH4]+ 233.01369 151.1
[M+K]+ 253.94303 138.3
[M+H-H2O]+ 197.97713 125.1
[M+HCOO]- 259.97807 141.8
[M+CH3COO]- 273.99372 180.9
[M+Na-2H]- 235.95454 134.2
[M]+ 214.97932 129.6
[M]- 214.98042 129.6
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.