CID 53437992

Sodium caproyl isethionate

Structural Information

Molecular Formula

C₁₂H₂₄O₅S

SMILES

CCCCCCCCCC(=O)OCCS(=O)(=O)O

InChI

InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-12(13)17-10-11-18(14,15)16/h2-11H2,1H3,(H,14,15,16)

InChIKey

BCRQXZHHCHBQRT-UHFFFAOYSA-N

Compound name

2-decanoyloxyethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 280.13443 Da
Monoisotopic Mass: 3.1
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]+	281.14171	167.1
[M+Na]+	303.12365	173.1
[M+NH4]+	298.16825	171.2
[M+K]+	319.09759	167.5
[M-H]-	279.12715	162.7
[M+Na-2H]-	301.10910	166.0
[M]+	280.13388	166.7
[M]-	280.13498	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe