CID 77817

4,8-dioxaundecane-1,11-diol

Structural Information

Molecular Formula

C₉H₂₀O₄

SMILES

C(CO)COCCCOCCCO

InChI

InChI=1S/C9H20O4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h10-11H,1-9H2

InChIKey

SZXVPIADNSVGTK-UHFFFAOYSA-N

Compound name

3-[3-(3-hydroxypropoxy)propoxy]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 404
Patents: 192.13615 Da
Monoisotopic Mass: -0.4
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]+	193.143426	145.1
[M+Na]+	215.125368	150.1
[M-H]-	191.128874	141.8
[M+NH4]+	210.169973	163.3
[M+K]+	231.099308	149.1
[M+H-H2O]+	175.133410	139.8
[M+HCOO]-	237.134351	165.8
[M+CH3COO]-	251.150001	178.9
[M+Na-2H]-	213.110816	149.6
[M]+	192.13560142	149.5
[M]-	192.13669858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe