CID 6859366

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

Structural Information

Molecular Formula

C₁₆H₁₃ClN₄OS

SMILES

COC1=CC=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C16H13ClN4OS/c1-22-14-7-2-4-11(8-14)10-18-21-15(19-20-16(21)23)12-5-3-6-13(17)9-12/h2-10H,1H3,(H,20,23)/b18-10+

InChIKey

BGPSSFASZRAKSM-VCHYOVAHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 344.04987 Da
Monoisotopic Mass: 3.9
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]+	345.057146	178.0
[M+Na]+	367.039088	189.6
[M-H]-	343.042594	185.0
[M+NH4]+	362.083693	190.6
[M+K]+	383.013028	181.2
[M+H-H2O]+	327.047130	168.8
[M+HCOO]-	389.048071	191.8
[M+CH3COO]-	403.063721	189.1
[M+Na-2H]-	365.024536	178.7
[M]+	344.04932142	182.5
[M]-	344.05041858	182.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.