CID 139597605

Ns00095008

Structural Information

Molecular Formula

C₁₃H₂₈O₆S

SMILES

CCCCCCCCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C13H28O6S/c1-2-3-4-5-6-7-8-9-17-10-11-18-12-13-19-20(14,15)16/h2-13H2,1H3,(H,14,15,16)

InChIKey

WEVICORYTALFHU-UHFFFAOYSA-N

Compound name

2-(2-nonoxyethoxy)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 312.16064 Da
Monoisotopic Mass: 2.8
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]+	313.167916	173.2
[M+Na]+	335.149858	177.1
[M-H]-	311.153364	170.7
[M+NH4]+	330.194463	187.5
[M+K]+	351.123798	175.0
[M+H-H2O]+	295.157900	166.7
[M+HCOO]-	357.158841	188.0
[M+CH3COO]-	371.174491	200.0
[M+Na-2H]-	333.135306	174.3
[M]+	312.16009142	184.0
[M]-	312.16118858	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe