CID 53437992

Ns00049129

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

2
Annotation Hits: 0
References: 18
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]+	281.141706	165.7
[M+Na]+	303.123648	170.3
[M-H]-	279.127154	163.6
[M+NH4]+	298.168253	181.3
[M+K]+	319.097588	167.9
[M+H-H2O]+	263.131690	159.9
[M+HCOO]-	325.132631	179.8
[M+CH3COO]-	339.148281	194.2
[M+Na-2H]-	301.109096	165.9
[M]+	280.13388142	173.2
[M]-	280.13497858	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe