CID 82261

1-octanesulfonyl chloride

Structural Information

Molecular Formula

C₈H₁₇ClO₂S

SMILES

CCCCCCCCS(=O)(=O)Cl

InChI

InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3

InChIKey

WIVNTNLDTMNDNO-UHFFFAOYSA-N

Compound name

octane-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 895
Patents: 212.06378 Da
Monoisotopic Mass: 3.8
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]+	213.071056	144.6
[M+Na]+	235.052998	152.5
[M-H]-	211.056504	145.1
[M+NH4]+	230.097603	165.0
[M+K]+	251.026938	148.7
[M+H-H2O]+	195.061040	140.9
[M+HCOO]-	257.061981	157.2
[M+CH3COO]-	271.077631	183.5
[M+Na-2H]-	233.038446	147.4
[M]+	212.06323142	151.3
[M]-	212.06432858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe