CID 9680424

4-{[(e)-(4-isopropylphenyl)methylidene]amino}-5-(trifluoromethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C13H13F3N4S
SMILES
CC(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C(F)(F)F
InChI
InChI=1S/C13H13F3N4S/c1-8(2)10-5-3-9(4-6-10)7-17-20-11(13(14,15)16)18-19-12(20)21/h3-8H,1-2H3,(H,19,21)/b17-7+
InChIKey
XJVXNGVUHJTNIU-REZTVBANSA-N
Compound name
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0813 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08858 169.8
[M+Na]+ 337.07052 178.0
[M+NH4]+ 332.11512 173.7
[M+K]+ 353.04446 173.0
[M-H]- 313.07402 166.8
[M+Na-2H]- 335.05597 173.1
[M]+ 314.08075 170.1
[M]- 314.08185 170.1
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.