CID 3015651

Sodium 2-(hexyloxy)ethyl sulphate

Structural Information

Molecular Formula

C₈H₁₈O₅S

SMILES

CCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C8H18O5S/c1-2-3-4-5-6-12-7-8-13-14(9,10)11/h2-8H2,1H3,(H,9,10,11)

InChIKey

CPARIMRHGMEORC-UHFFFAOYSA-N

Compound name

2-hexoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 226.0875 Da
Monoisotopic Mass: 1.5
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]+	227.094776	148.9
[M+Na]+	249.076718	155.2
[M-H]-	225.080224	147.5
[M+NH4]+	244.121323	166.8
[M+K]+	265.050658	153.8
[M+H-H2O]+	209.084760	143.7
[M+HCOO]-	271.085701	165.1
[M+CH3COO]-	285.101351	183.0
[M+Na-2H]-	247.062166	152.0
[M]+	226.08695142	156.4
[M]-	226.08804858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe