CID 139597946

Schembl26703228

Structural Information

Molecular Formula

C₁₃H₂₈O₅S

SMILES

CCCCCCCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C13H28O5S/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18-19(14,15)16/h2-13H2,1H3,(H,14,15,16)

InChIKey

XYXVSTIGJDAWAH-UHFFFAOYSA-N

Compound name

2-undecoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 296.16574 Da
Monoisotopic Mass: 4.1
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]+	297.173016	170.8
[M+Na]+	319.154958	174.9
[M-H]-	295.158464	168.3
[M+NH4]+	314.199563	185.8
[M+K]+	335.128898	172.3
[M+H-H2O]+	279.163000	164.5
[M+HCOO]-	341.163941	185.4
[M+CH3COO]-	355.179591	198.0
[M+Na-2H]-	317.140406	171.6
[M]+	296.16519142	180.1
[M]-	296.16628858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe