CID 11206914

1-[(chloromethyl)disulfanyl]octane

Structural Information

Molecular Formula

C₉H₁₉ClS₂

SMILES

CCCCCCCCSSCCl

InChI

InChI=1S/C9H19ClS2/c1-2-3-4-5-6-7-8-11-12-9-10/h2-9H2,1H3

InChIKey

BIYQABXZPGYWIZ-UHFFFAOYSA-N

Compound name

1-(chloromethyldisulfanyl)octane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 127
Patents: 226.06168 Da
Monoisotopic Mass: 5.0
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]+	227.068956	145.9
[M+Na]+	249.050898	152.3
[M-H]-	225.054404	145.7
[M+NH4]+	244.095503	165.8
[M+K]+	265.024838	147.1
[M+H-H2O]+	209.058940	141.5
[M+HCOO]-	271.059881	152.9
[M+CH3COO]-	285.075531	189.0
[M+Na-2H]-	247.036346	145.0
[M]+	226.06113142	152.3
[M]-	226.06222858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe