CID 6879246

5-(2-chlorophenyl)-4-((3,4-dichlorobenzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₁₅H₉Cl₃N₄S

SMILES

C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)Cl)Cl

InChI

InChI=1S/C15H9Cl3N4S/c16-11-4-2-1-3-10(11)14-20-21-15(23)22(14)19-8-9-5-6-12(17)13(18)7-9/h1-8H,(H,21,23)/b19-8+

InChIKey

WYRJUDYAOHFTOL-UFWORHAWSA-N

Compound name

3-(2-chlorophenyl)-4-[(E)-(3,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.96136 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	382.968636	183.2
[M+Na]+	404.950578	195.8
[M-H]-	380.954084	188.3
[M+NH4]+	399.995183	195.0
[M+K]+	420.924518	186.3
[M+H-H2O]+	364.958620	174.8
[M+HCOO]-	426.959561	186.2
[M+CH3COO]-	440.975211	192.9
[M+Na-2H]-	402.936026	181.5
[M]+	381.96081142	187.3
[M]-	381.96190858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.