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 182.4
[M+Na]+ 358.18899 186.9
[M-H]- 334.19249 186.5
[M+NH4]+ 353.23359 192.8
[M+K]+ 374.16293 184.5
[M+H-H2O]+ 318.19703 171.6
[M+HCOO]- 380.19797 193.3
[M+CH3COO]- 394.21362 189.9
[M+Na-2H]- 356.17444 185.0
[M]+ 335.19922 175.4
[M]- 335.20032 175.4
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.