CID 15192

1-dodecanesulfonic acid

Structural Information

Molecular Formula

C₁₂H₂₆O₃S

SMILES

CCCCCCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChIKey

LDMOEFOXLIZJOW-UHFFFAOYSA-N

Compound name

dodecane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 86
References: 92207
Patents: 250.16026 Da
Monoisotopic Mass: 4.7
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]+	251.16754	160.7
[M+Na]+	273.14948	165.6
[M-H]-	249.15298	158.7
[M+NH4]+	268.19408	177.9
[M+K]+	289.12342	162.3
[M+H-H2O]+	233.15752	155.2
[M+HCOO]-	295.15846	175.2
[M+CH3COO]-	309.17411	191.0
[M+Na-2H]-	271.13493	161.5
[M]+	250.15971	166.8
[M]-	250.16081	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe