CID 14253

1-hexadecanesulfonic acid

Structural Information

Molecular Formula

C₁₆H₃₄O₃S

SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)

InChIKey

SSILHZFTFWOUJR-UHFFFAOYSA-N

Compound name

hexadecane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 9006
Patents: 306.22287 Da
Monoisotopic Mass: 6.9
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]+	307.23015	178.0
[M+Na]+	329.21209	181.2
[M-H]-	305.21559	175.2
[M+NH4]+	324.25669	192.9
[M+K]+	345.18603	176.9
[M+H-H2O]+	289.22013	171.7
[M+HCOO]-	351.22107	191.2
[M+CH3COO]-	365.23672	203.0
[M+Na-2H]-	327.19754	177.0
[M]+	306.22232	185.6
[M]-	306.22342	185.6

Literature stripe

literature stripe

Patent stripe

patents stripe