CID 216578

5-phenyl-5-(2-dimethylaminoethoxy)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₄ClNO₂

SMILES

CN(C)CCOC1(CCCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C20H24ClNO2/c1-22(2)12-14-24-20(16-7-4-3-5-8-16)11-6-13-23-19-15-17(21)9-10-18(19)20/h3-5,7-10,15H,6,11-14H2,1-2H3

InChIKey

HWKQBMARDYIXRE-UHFFFAOYSA-N

Compound name

2-[(8-chloro-5-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)oxy]-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.14957 Da
Monoisotopic Mass: 4.2
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]+	346.156846	181.0
[M+Na]+	368.138788	186.9
[M-H]-	344.142294	190.4
[M+NH4]+	363.183393	196.2
[M+K]+	384.112728	187.5
[M+H-H2O]+	328.146830	173.9
[M+HCOO]-	390.147771	196.5
[M+CH3COO]-	404.163421	191.5
[M+Na-2H]-	366.124236	185.9
[M]+	345.14902142	182.0
[M]-	345.15011858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.