CID 96593

73825-82-8

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃

SMILES

COC1=CC(=CC(=C1OC)OC)C2N3CCCN2CC3

InChI

InChI=1S/C15H22N2O3/c1-18-12-9-11(10-13(19-2)14(12)20-3)15-16-5-4-6-17(15)8-7-16/h9-10,15H,4-8H2,1-3H3

InChIKey

DBUJZTZENMAQNW-UHFFFAOYSA-N

Compound name

8-(3,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.2.1]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.16306 Da
Monoisotopic Mass: 1.7
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]+	279.170336	165.4
[M+Na]+	301.152278	172.4
[M-H]-	277.155784	168.5
[M+NH4]+	296.196883	182.4
[M+K]+	317.126218	169.9
[M+H-H2O]+	261.160320	157.2
[M+HCOO]-	323.161261	181.9
[M+CH3COO]-	337.176911	201.2
[M+Na-2H]-	299.137726	167.4
[M]+	278.16251142	167.4
[M]-	278.16360858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe