CID 14928457

Ns00095024

Structural Information

Molecular Formula

C₁₉H₄₀O₆S

SMILES

CCCCCCCCCCCCCCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C19H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24-18-19-25-26(20,21)22/h2-19H2,1H3,(H,20,21,22)

InChIKey

TXIHTHUAOCHEIZ-UHFFFAOYSA-N

Compound name

2-(2-pentadecoxyethoxy)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 396.25455 Da
Monoisotopic Mass: 6.1
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]+	397.261826	198.7
[M+Na]+	419.243768	200.0
[M-H]-	395.247274	195.0
[M+NH4]+	414.288373	204.7
[M+K]+	435.217708	196.6
[M+H-H2O]+	379.251810	191.1
[M+HCOO]-	441.252751	220.5
[M+CH3COO]-	455.268401	217.6
[M+Na-2H]-	417.229216	197.1
[M]+	396.25400142	211.7
[M]-	396.25509858	211.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe