CID 6860214

328023-00-3

Structural Information

Molecular Formula
C8H5F3N4S2
SMILES
C1=CSC(=C1)/C=N/N2C(=NNC2=S)C(F)(F)F
InChI
InChI=1S/C8H5F3N4S2/c9-8(10,11)6-13-14-7(16)15(6)12-4-5-2-1-3-17-5/h1-4H,(H,14,16)/b12-4+
InChIKey
QEPXMEYZBZEGAB-UUILKARUSA-N
Compound name
4-[(E)-thiophen-2-ylmethylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.99078 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99806 151.0
[M+Na]+ 300.98000 164.7
[M-H]- 276.98350 152.1
[M+NH4]+ 296.02460 168.1
[M+K]+ 316.95394 158.4
[M+H-H2O]+ 260.98804 142.3
[M+HCOO]- 322.98898 163.0
[M+CH3COO]- 337.00463 193.2
[M+Na-2H]- 298.96545 150.5
[M]+ 277.99023 151.3
[M]- 277.99133 151.3
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.