CID 68825

Guaietolin

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

CCOC1=CC=CC=C1OCC(CO)O

InChI

InChI=1S/C11H16O4/c1-2-14-10-5-3-4-6-11(10)15-8-9(13)7-12/h3-6,9,12-13H,2,7-8H2,1H3

InChIKey

XLOYQLAMNLMXCE-UHFFFAOYSA-N

Compound name

3-(2-ethoxyphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 212.10486 Da
Monoisotopic Mass: 1.8
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]+	213.112136	146.6
[M+Na]+	235.094078	152.7
[M-H]-	211.097584	147.3
[M+NH4]+	230.138683	163.9
[M+K]+	251.068018	151.1
[M+H-H2O]+	195.102120	140.6
[M+HCOO]-	257.103061	167.3
[M+CH3COO]-	271.118711	182.3
[M+Na-2H]-	233.079526	150.8
[M]+	212.10431142	149.0
[M]-	212.10540858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe