CID 199500

Bis(4-pyridylmethyl)disulphide dihydrochloride

Structural Information

Molecular Formula

C₁₂H₁₂N₂S₂

SMILES

C1=CN=CC=C1CSSCC2=CC=NC=C2

InChI

InChI=1S/C12H12N2S2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h1-8H,9-10H2

InChIKey

DAVWLGVBAUGEOK-UHFFFAOYSA-N

Compound name

4-[(pyridin-4-ylmethyldisulfanyl)methyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 248.04419 Da
Monoisotopic Mass: 1.8
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]+	249.05147	148.7
[M+Na]+	271.03341	163.4
[M+NH4]+	266.07801	158.6
[M+K]+	287.00735	151.0
[M-H]-	247.03691	153.6
[M+Na-2H]-	269.01886	158.2
[M]+	248.04364	153.3
[M]-	248.04474	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe