CID 113931

63834-64-0

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCC1=CC=C(C=C1)OCC(CO)O

InChI

InChI=1S/C13H20O3/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(15)9-14/h5-8,12,14-15H,2-4,9-10H2,1H3

InChIKey

OAKWIWZBECYOJE-UHFFFAOYSA-N

Compound name

3-(4-butylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 224.14125 Da
Monoisotopic Mass: 2.5
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]+	225.14853	152.5
[M+Na]+	247.13047	163.2
[M+NH4]+	242.17507	159.5
[M+K]+	263.10441	157.4
[M-H]-	223.13397	153.1
[M+Na-2H]-	245.11592	157.1
[M]+	224.14070	154.0
[M]-	224.14180	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe