CID 14493

1,8-octanedithiol

Structural Information

Molecular Formula

C₈H₁₈S₂

SMILES

C(CCCCS)CCCS

InChI

InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

InChIKey

PGTWZHXOSWQKCY-UHFFFAOYSA-N

Compound name

octane-1,8-dithiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 35
References: 4824
Patents: 178.08499 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]+	179.09227	136.6
[M+Na]+	201.07421	143.0
[M-H]-	177.07771	136.5
[M+NH4]+	196.11881	157.6
[M+K]+	217.04815	139.8
[M+H-H2O]+	161.08225	131.3
[M+HCOO]-	223.08319	148.3
[M+CH3COO]-	237.09884	182.3
[M+Na-2H]-	199.05966	136.5
[M]+	178.08444	141.3
[M]-	178.08554	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe