CID 115614

63991-78-6

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCC1=CC=CC=C1OCC(CO)O

InChI

InChI=1S/C12H18O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3

InChIKey

YDFZDHDSQUITOX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 210.1256 Da
Monoisotopic Mass: 2.4
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]+	211.13288	148.0
[M+Na]+	233.11482	158.9
[M+NH4]+	228.15942	155.2
[M+K]+	249.08876	153.3
[M-H]-	209.11832	148.6
[M+Na-2H]-	231.10027	152.8
[M]+	210.12505	149.5
[M]-	210.12615	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe