CID 3067385

N-tetramethylene 2-(7,8-dichlorodibenzo(b,e) 1,4-dioxepin-11-yl)ethylamine chlorhydrate

Structural Information

Molecular Formula

C₁₉H₁₉Cl₂NO₂

SMILES

C1CCN(C1)CCC2C3=CC=CC=C3OC4=CC(=C(C=C4O2)Cl)Cl

InChI

InChI=1S/C19H19Cl2NO2/c20-14-11-18-19(12-15(14)21)24-17(7-10-22-8-3-4-9-22)13-5-1-2-6-16(13)23-18/h1-2,5-6,11-12,17H,3-4,7-10H2

InChIKey

XFQAOSGULFGEES-UHFFFAOYSA-N

Compound name

1-[2-(2,3-dichloro-6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 363.07928 Da
Monoisotopic Mass: 5.2
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]+	364.086556	183.4
[M+Na]+	386.068498	192.9
[M-H]-	362.072004	191.1
[M+NH4]+	381.113103	196.8
[M+K]+	402.042438	190.9
[M+H-H2O]+	346.076540	176.1
[M+HCOO]-	408.077481	189.9
[M+CH3COO]-	422.093131	193.4
[M+Na-2H]-	384.053946	185.2
[M]+	363.07873142	184.3
[M]-	363.07982858	184.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.