CID 105509

67633-83-4

Structural Information

Molecular Formula

C₂₀H₄₀O₅S

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O

InChI

InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-20(21)19-26(22,23)24/h2-19H2,1H3,(H,22,23,24)

InChIKey

LZRFCCOWDPHFNK-UHFFFAOYSA-N

Compound name

2-octadecoxy-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 21
Patents: 392.25964 Da
Monoisotopic Mass: 7.9
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]+	393.266916	200.1
[M+Na]+	415.248858	201.3
[M-H]-	391.252364	196.5
[M+NH4]+	410.293463	205.2
[M+K]+	431.222798	197.0
[M+H-H2O]+	375.256900	192.9
[M+HCOO]-	437.257841	211.7
[M+CH3COO]-	451.273491	217.8
[M+Na-2H]-	413.234306	196.7
[M]+	392.25909142	210.6
[M]-	392.26018858	210.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe