CID 459594

Pyridinium, thiodiethylenedi-, dichloride

Structural Information

Molecular Formula

C₁₄H₁₈N₂S

SMILES

C1=CC=[N+](C=C1)CCSCC[N+]2=CC=CC=C2

InChI

InChI=1S/C14H18N2S/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2/q+2

InChIKey

ISDUYTUEQKCCNB-UHFFFAOYSA-N

Compound name

1-[2-(2-pyridin-1-ium-1-ylethylsulfanyl)ethyl]pyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.11906 Da
Monoisotopic Mass: 2.3
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]+	247.126336	156.1
[M+Na]+	269.108278	162.7
[M-H]-	245.111784	160.1
[M+NH4]+	264.152883	170.2
[M+K]+	285.082218	147.0
[M+H-H2O]+	229.116320	152.5
[M+HCOO]-	291.117261	172.0
[M+CH3COO]-	305.132911	179.8
[M+Na-2H]-	267.093726	165.1
[M]+	246.11851142	155.3
[M]-	246.11960858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe