CID 3789102

2-(5-((3-chlorobenzyl)thio)-4-ethyl-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula

C₁₆H₁₅ClN₄S

SMILES

CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3=CC=CC=N3

InChI

InChI=1S/C16H15ClN4S/c1-2-21-15(14-8-3-4-9-18-14)19-20-16(21)22-11-12-6-5-7-13(17)10-12/h3-10H,2,11H2,1H3

InChIKey

FSCHWCYLWWTVTF-UHFFFAOYSA-N

Compound name

2-[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 330.0706 Da
Monoisotopic Mass: 3.3
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]+	331.077876	173.8
[M+Na]+	353.059818	185.2
[M-H]-	329.063324	178.9
[M+NH4]+	348.104423	185.9
[M+K]+	369.033758	177.3
[M+H-H2O]+	313.067860	163.8
[M+HCOO]-	375.068801	184.8
[M+CH3COO]-	389.084451	184.6
[M+Na-2H]-	351.045266	174.3
[M]+	330.07005142	179.0
[M]-	330.07114858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.