CID 49939

1-octanesulfonic acid

Structural Information

Molecular Formula

C₈H₁₈O₃S

SMILES

CCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)

InChIKey

WLGDAKIJYPIYLR-UHFFFAOYSA-N

Compound name

octane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 229
References: 24296
Patents: 194.09767 Da
Monoisotopic Mass: 2.5
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]+	195.10495	143.1
[M+Na]+	217.08689	149.7
[M-H]-	193.09039	141.9
[M+NH4]+	212.13149	162.5
[M+K]+	233.06083	147.4
[M+H-H2O]+	177.09493	138.4
[M+HCOO]-	239.09587	158.8
[M+CH3COO]-	253.11152	179.0
[M+Na-2H]-	215.07234	145.8
[M]+	194.09712	147.7
[M]-	194.09822	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe