CID 68738846

7324-53-0

Structural Information

Molecular Formula

C₁₂H₁₈O₆

SMILES

C1=CC(=CC(=C1)OCC(CO)O)OCC(CO)O

InChI

InChI=1S/C12H18O6/c13-5-9(15)7-17-11-2-1-3-12(4-11)18-8-10(16)6-14/h1-4,9-10,13-16H,5-8H2

InChIKey

PKNQCLIOQMEQOR-UHFFFAOYSA-N

Compound name

3-[3-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 258.11035 Da
Monoisotopic Mass: -0.7
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]+	259.117626	157.3
[M+Na]+	281.099568	161.4
[M-H]-	257.103074	154.9
[M+NH4]+	276.144173	170.9
[M+K]+	297.073508	159.7
[M+H-H2O]+	241.107610	150.9
[M+HCOO]-	303.108551	174.0
[M+CH3COO]-	317.124201	185.8
[M+Na-2H]-	279.085016	158.7
[M]+	258.10980142	158.4
[M]-	258.11089858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe