CID 30857

Brn 1351915

Structural Information

Molecular Formula

C₁₆H₂₃NO₄

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCC2

InChI

InChI=1S/C16H23NO4/c1-19-13-10-12(11-14(20-2)15(13)21-3)16(18)17-8-6-4-5-7-9-17/h10-11H,4-9H2,1-3H3

InChIKey

QMJXMZSJIGAVQX-UHFFFAOYSA-N

Compound name

azepan-1-yl-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 293.16272 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]+	294.17000	166.9
[M+Na]+	316.15194	176.2
[M+NH4]+	311.19654	172.7
[M+K]+	332.12588	172.3
[M-H]-	292.15544	168.8
[M+Na-2H]-	314.13739	171.8
[M]+	293.16217	168.6
[M]-	293.16327	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.