CID 6879535

478255-35-5

Structural Information

Molecular Formula
C16H10ClF3N4S
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C16H10ClF3N4S/c17-13-3-1-2-11(8-13)14-22-23-15(25)24(14)21-9-10-4-6-12(7-5-10)16(18,19)20/h1-9H,(H,23,25)/b21-9+
InChIKey
HTQPDTXPODCBRA-ZVBGSRNCSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.02667 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.03395 181.2
[M+Na]+ 405.01589 192.7
[M+NH4]+ 400.06049 186.0
[M+K]+ 420.98983 185.5
[M-H]- 381.01939 181.0
[M+Na-2H]- 403.00134 187.7
[M]+ 382.02612 183.2
[M]- 382.02722 183.2
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.