CID 6858394

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

Structural Information

Molecular Formula
C12H12F3N5S
SMILES
CN(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C(F)(F)F
InChI
InChI=1S/C12H12F3N5S/c1-19(2)9-5-3-8(4-6-9)7-16-20-10(12(13,14)15)17-18-11(20)21/h3-7H,1-2H3,(H,18,21)/b16-7+
InChIKey
GPJCOCLHHWONRW-FRKPEAEDSA-N
Compound name
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07654 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08382 166.8
[M+Na]+ 338.06576 177.1
[M-H]- 314.06926 168.2
[M+NH4]+ 333.11036 180.2
[M+K]+ 354.03970 171.4
[M+H-H2O]+ 298.07380 155.6
[M+HCOO]- 360.07474 181.7
[M+CH3COO]- 374.09039 209.8
[M+Na-2H]- 336.05121 167.6
[M]+ 315.07599 165.6
[M]- 315.07709 165.6
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.