CID 15936161

Schembl29389526

Structural Information

Molecular Formula

C₁₂H₂₆O₆S

SMILES

CCCCCCCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C12H26O6S/c1-2-3-4-5-6-7-8-16-9-10-17-11-12-18-19(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChIKey

VGKQCQQCKMWDMH-UHFFFAOYSA-N

Compound name

2-(2-octoxyethoxy)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 298.14502 Da
Monoisotopic Mass: 2.3
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]+	299.152296	168.9
[M+Na]+	321.134238	173.2
[M-H]-	297.137744	166.6
[M+NH4]+	316.178843	183.7
[M+K]+	337.108178	171.4
[M+H-H2O]+	281.142280	162.6
[M+HCOO]-	343.143221	184.0
[M+CH3COO]-	357.158871	197.0
[M+Na-2H]-	319.119686	170.5
[M]+	298.14447142	179.3
[M]-	298.14556858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe