CID 439850

2'-o-methyllicodione

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O

InChI

InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3

InChIKey

DMOSJPZKOKLUKK-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 8
Patents: 286.08414 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]+	287.09142	162.3
[M+Na]+	309.07336	169.4
[M-H]-	285.07686	166.8
[M+NH4]+	304.11796	176.3
[M+K]+	325.04730	166.4
[M+H-H2O]+	269.08140	155.0
[M+HCOO]-	331.08234	182.3
[M+CH3COO]-	345.09799	197.2
[M+Na-2H]-	307.05881	163.9
[M]+	286.08359	164.1
[M]-	286.08469	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe