CID 5685

Wb 4101

Structural Information

Molecular Formula

C₁₉H₂₃NO₅

SMILES

COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2

InChI

InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3

InChIKey

GYSZUJHYXCZAKI-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 494
References: 201
Patents: 345.15762 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]+	346.164896	181.1
[M+Na]+	368.146838	186.4
[M-H]-	344.150344	189.2
[M+NH4]+	363.191443	192.1
[M+K]+	384.120778	186.2
[M+H-H2O]+	328.154880	171.6
[M+HCOO]-	390.155821	200.6
[M+CH3COO]-	404.171471	214.6
[M+Na-2H]-	366.132286	187.4
[M]+	345.15707142	186.5
[M]-	345.15816858	186.5

Literature stripe

literature stripe

Patent stripe

patents stripe