CID 339886

Nsc-368252

Structural Information

Molecular Formula

C₂₀H₂₃NO₆

SMILES

COC1=C(C=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCOCC4)OC

InChI

InChI=1S/C20H23NO6/c1-23-16-4-3-13(9-17(16)24-2)20(21-5-7-25-8-6-21)14-10-18-19(11-15(14)22)27-12-26-18/h3-4,9-11,20,22H,5-8,12H2,1-2H3

InChIKey

POUGOEFZYGQTHG-UHFFFAOYSA-N

Compound name

6-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 373.15253 Da
Monoisotopic Mass: 2.5
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]+	374.159806	186.8
[M+Na]+	396.141748	191.8
[M-H]-	372.145254	196.2
[M+NH4]+	391.186353	194.9
[M+K]+	412.115688	192.5
[M+H-H2O]+	356.149790	178.2
[M+HCOO]-	418.150731	199.5
[M+CH3COO]-	432.166381	196.2
[M+Na-2H]-	394.127196	187.8
[M]+	373.15198142	189.2
[M]-	373.15307858	189.2

Literature stripe

literature stripe

Patent stripe

patents stripe