CID 6858357

613248-27-4

Structural Information

Molecular Formula
C15H10F3N5S
SMILES
C1=CC=C(C(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3)C(F)(F)F
InChI
InChI=1S/C15H10F3N5S/c16-15(17,18)11-6-2-1-5-10(11)9-20-23-13(21-22-14(23)24)12-7-3-4-8-19-12/h1-9H,(H,22,24)/b20-9+
InChIKey
CIMSNHQFNMVMTD-AWQFTUOYSA-N
Compound name
3-pyridin-2-yl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0609 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06818 176.0
[M+Na]+ 372.05012 187.5
[M-H]- 348.05362 177.9
[M+NH4]+ 367.09472 186.0
[M+K]+ 388.02406 178.6
[M+H-H2O]+ 332.05816 163.7
[M+HCOO]- 394.05910 188.7
[M+CH3COO]- 408.07475 185.6
[M+Na-2H]- 370.03557 177.6
[M]+ 349.06035 173.5
[M]- 349.06145 173.5
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.