CID 6880420

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

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂N₄OS

SMILES

COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C16H12Cl2N4OS/c1-23-14-5-3-2-4-11(14)15-20-21-16(24)22(15)19-9-10-6-7-12(17)13(18)8-10/h2-9H,1H3,(H,21,24)/b19-9+

InChIKey

XEZVKKNUHZDXFQ-DJKKODMXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.0109 Da
Monoisotopic Mass: 4.5
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]+	379.018176	184.4
[M+Na]+	401.000118	196.8
[M-H]-	377.003624	190.9
[M+NH4]+	396.044723	196.3
[M+K]+	416.974058	187.7
[M+H-H2O]+	361.008160	175.6
[M+HCOO]-	423.009101	192.9
[M+CH3COO]-	437.024751	194.8
[M+Na-2H]-	398.985566	183.5
[M]+	378.01035142	190.2
[M]-	378.01144858	190.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.