CID 3053732

5h-dibenz(b,e)azepine, 6,11-dihydro-5-((4-methyl-1-piperazinyl)acetyl)-, monohydrochloride

Structural Information

Molecular Formula
C21H25N3O
SMILES
CN1CCN(CC1)CC(=O)N2CC3=CC=CC=C3CC4=CC=CC=C42
InChI
InChI=1S/C21H25N3O/c1-22-10-12-23(13-11-22)16-21(25)24-15-19-8-3-2-6-17(19)14-18-7-4-5-9-20(18)24/h2-9H,10-16H2,1H3
InChIKey
BBTMTUITWSQAKB-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.19977 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20705 183.7
[M+Na]+ 358.18899 195.7
[M+NH4]+ 353.23359 191.0
[M+K]+ 374.16293 188.5
[M-H]- 334.19249 187.2
[M+Na-2H]- 356.17444 189.1
[M]+ 335.19922 186.4
[M]- 335.20032 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.