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 167.4
[M+Na]+ 337.07052 177.8
[M-H]- 313.07402 167.3
[M+NH4]+ 332.11512 180.6
[M+K]+ 353.04446 171.2
[M+H-H2O]+ 297.07856 156.8
[M+HCOO]- 359.07950 179.6
[M+CH3COO]- 373.09515 205.4
[M+Na-2H]- 335.05597 166.6
[M]+ 314.08075 165.4
[M]- 314.08185 165.4
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.