CID 44424947

Chembl227023

Structural Information

Molecular Formula

C₁₂H₁₀ClNS

SMILES

C1=CC(=CC=C1CSC2=CC=NC=C2)Cl

InChI

InChI=1S/C12H10ClNS/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9H2

InChIKey

OAWVEZYIJSKVCK-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methylsulfanyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 235.02225 Da
Monoisotopic Mass: 3.5
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]+	236.029526	146.2
[M+Na]+	258.011468	156.0
[M-H]-	234.014974	151.8
[M+NH4]+	253.056073	164.2
[M+K]+	273.985408	149.8
[M+H-H2O]+	218.019510	139.6
[M+HCOO]-	280.020451	160.4
[M+CH3COO]-	294.036101	159.2
[M+Na-2H]-	255.996916	151.1
[M]+	235.02170142	149.7
[M]-	235.02279858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe