CID 155025262

Schembl22286241

Structural Information

Molecular Formula

C₁₁H₂₂O₅S

SMILES

CCCCCCCCOC(=O)CCS(=O)(=O)O

InChI

InChI=1S/C11H22O5S/c1-2-3-4-5-6-7-9-16-11(12)8-10-17(13,14)15/h2-10H2,1H3,(H,13,14,15)

InChIKey

VEYDSMJITFUYGG-UHFFFAOYSA-N

Compound name

3-octoxy-3-oxopropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 266.1188 Da
Monoisotopic Mass: 2.4
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]+	267.126076	161.3
[M+Na]+	289.108018	166.4
[M-H]-	265.111524	159.4
[M+NH4]+	284.152623	177.5
[M+K]+	305.081958	164.1
[M+H-H2O]+	249.116060	155.7
[M+HCOO]-	311.117001	175.7
[M+CH3COO]-	325.132651	191.3
[M+Na-2H]-	287.093466	161.9
[M]+	266.11825142	168.5
[M]-	266.11934858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe