CID 442421

O-methylodoratol

Structural Information

Molecular Formula

C₁₈H₂₀O₅

SMILES

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

InChI

InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3

InChIKey

PQWHNGRYDDJGPN-UHFFFAOYSA-N

Compound name

1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 316.13107 Da
Monoisotopic Mass: 2.9
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]+	317.13835	172.5
[M+Na]+	339.12029	178.8
[M-H]-	315.12379	177.9
[M+NH4]+	334.16489	186.1
[M+K]+	355.09423	176.8
[M+H-H2O]+	299.12833	164.4
[M+HCOO]-	361.12927	193.1
[M+CH3COO]-	375.14492	206.2
[M+Na-2H]-	337.10574	173.5
[M]+	316.13052	177.5
[M]-	316.13162	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe