CID 64820

(3,3-diethoxypropyl)benzene

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CCOC(CCC1=CC=CC=C1)OCC

InChI

InChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

InChIKey

PUAHZQALAWRSNP-UHFFFAOYSA-N

Compound name

3,3-diethoxypropylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 208.14633 Da
Monoisotopic Mass: 3.1
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]+	209.15361	148.9
[M+Na]+	231.13555	160.8
[M+NH4]+	226.18015	157.2
[M+K]+	247.10949	153.6
[M-H]-	207.13905	151.0
[M+Na-2H]-	229.12100	155.4
[M]+	208.14578	151.1
[M]-	208.14688	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe