CID 172466

Egyt-2347

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂O₂

SMILES

C1CCN(CC1)CCN2C3=CC=CC=C3OCOC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C20H23ClN2O2/c21-16-8-9-20-18(14-16)23(13-12-22-10-4-1-5-11-22)17-6-2-3-7-19(17)24-15-25-20/h2-3,6-9,14H,1,4-5,10-13,15H2

InChIKey

JYSPJDURLWCJMF-UHFFFAOYSA-N

Compound name

3-chloro-5-(2-piperidin-1-ylethyl)benzo[d][1,3,6]benzodioxazocine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 12
Patents: 358.1448 Da
Monoisotopic Mass: 4.9
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]+	359.152076	175.8
[M+Na]+	381.134018	179.9
[M-H]-	357.137524	178.1
[M+NH4]+	376.178623	180.1
[M+K]+	397.107958	178.7
[M+H-H2O]+	341.142060	169.7
[M+HCOO]-	403.143001	178.5
[M+CH3COO]-	417.158651	178.4
[M+Na-2H]-	379.119466	174.9
[M]+	358.14425142	175.1
[M]-	358.14534858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe