CID 198217

40400-44-0

Structural Information

Molecular Formula

C₂₀H₂₄ClNO₂

SMILES

CN(C)CCO[C@@H]1[C@H](CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C20H24ClNO2/c1-22(2)11-13-24-20-17(15-6-4-3-5-7-15)10-12-23-19-14-16(21)8-9-18(19)20/h3-9,14,17,20H,10-13H2,1-2H3/t17-,20-/m1/s1

InChIKey

AEKUFWAERARTIJ-YLJYHZDGSA-N

Compound name

2-[[(4R,5R)-8-chloro-4-phenyl-2,3,4,5-tetrahydro-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: 4.1
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	181.1
[M+Na]+	368.138788	186.8
[M-H]-	344.142294	190.5
[M+NH4]+	363.183393	194.7
[M+K]+	384.112728	187.9
[M+H-H2O]+	328.146830	174.1
[M+HCOO]-	390.147771	196.6
[M+CH3COO]-	404.163421	191.5
[M+Na-2H]-	366.124236	184.4
[M]+	345.14902142	182.3
[M]-	345.15011858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.