CID 85807832

Methyl [6]-paradol

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

CCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3

InChIKey

WPGKEQMMTRTWDF-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)decan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.20386 Da
Monoisotopic Mass: 4.4
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]+	293.21114	172.6
[M+Na]+	315.19308	183.8
[M+NH4]+	310.23768	179.2
[M+K]+	331.16702	176.2
[M-H]-	291.19658	173.8
[M+Na-2H]-	313.17853	176.8
[M]+	292.20331	174.4
[M]-	292.20441	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe