CID 87491021

C12-sas

Structural Information

Molecular Formula

C₁₂H₂₆O₃S

SMILES

CCCCCCCC(CCCC)S(=O)(=O)O

InChI

InChI=1S/C12H26O3S/c1-3-5-7-8-9-11-12(10-6-4-2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

InChIKey

BSQQGKMAIODZDZ-UHFFFAOYSA-N

Compound name

dodecane-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.16026 Da
Monoisotopic Mass: 4.4
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	160.8
[M+Na]+	273.14948	165.5
[M-H]-	249.15298	158.9
[M+NH4]+	268.19408	177.9
[M+K]+	289.12342	162.7
[M+H-H2O]+	233.15752	155.4
[M+HCOO]-	295.15846	174.2
[M+CH3COO]-	309.17411	191.8
[M+Na-2H]-	271.13493	160.6
[M]+	250.15971	166.3
[M]-	250.16081	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe