CID 210960

Rmi 61048

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₃

SMILES

CCOC(=O)N1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42

InChI

InChI=1S/C21H22N2O3/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20/h3-10,15H,2,11-14H2,1H3

InChIKey

KOGJMABIAVTKPO-UHFFFAOYSA-N

Compound name

ethyl 4-benzo[b][1]benzoxepin-5-ylpiperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 350.16306 Da
Monoisotopic Mass: 3.8
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]+	351.170336	182.6
[M+Na]+	373.152278	187.9
[M-H]-	349.155784	189.2
[M+NH4]+	368.196883	192.6
[M+K]+	389.126218	188.2
[M+H-H2O]+	333.160320	173.1
[M+HCOO]-	395.161261	195.8
[M+CH3COO]-	409.176911	191.3
[M+Na-2H]-	371.137726	186.8
[M]+	350.16251142	179.7
[M]-	350.16360858	179.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.