CID 6880184

478255-82-2

Structural Information

Molecular Formula
C17H13F3N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C17H13F3N4S/c1-11-5-4-7-12(9-11)15-22-23-16(25)24(15)21-10-13-6-2-3-8-14(13)17(18,19)20/h2-10H,1H3,(H,23,25)/b21-10+
InChIKey
VEUXKBPYCMMBOU-UFFVCSGVSA-N
Compound name
3-(3-methylphenyl)-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

362.0813 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08858 181.1
[M+Na]+ 385.07052 191.8
[M+NH4]+ 380.11512 185.6
[M+K]+ 401.04446 185.1
[M-H]- 361.07402 180.9
[M+Na-2H]- 383.05597 187.3
[M]+ 362.08075 182.7
[M]- 362.08185 182.7
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.