CID 667897

5h-dibenz(b,f)azepine, 5-(2-(4-methyl-1-piperazinyl)acetyl)-, dihydrochloride

Structural Information

Molecular Formula

C₂₁H₂₃N₃O

SMILES

CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C=CC4=CC=CC=C42

InChI

InChI=1S/C21H23N3O/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24/h2-11H,12-16H2,1H3

InChIKey

RSPCOYLMAYJEOZ-UHFFFAOYSA-N

Compound name

1-benzo[b][1]benzazepin-11-yl-2-(4-methylpiperazin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.1841 Da
Monoisotopic Mass: 2.9
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]+	334.191376	181.7
[M+Na]+	356.173318	187.2
[M-H]-	332.176824	186.2
[M+NH4]+	351.217923	192.3
[M+K]+	372.147258	184.7
[M+H-H2O]+	316.181360	171.0
[M+HCOO]-	378.182301	194.0
[M+CH3COO]-	392.197951	189.7
[M+Na-2H]-	354.158766	185.3
[M]+	333.18355142	176.1
[M]-	333.18464858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.