CID 667729

5h-dibenz(b,f)azepine, 10,11-dihydro-5-(2-(4-methyl-1-piperazinyl)acetyl)-, dihydrochloride

Structural Information

Molecular Formula
C21H25N3O
SMILES
CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3CCC4=CC=CC=C42
InChI
InChI=1S/C21H25N3O/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/h2-9H,10-16H2,1H3
InChIKey
OXJUEUURSNQOOQ-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.19977 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.207046 182.4
[M+Na]+ 358.188988 186.9
[M-H]- 334.192494 186.5
[M+NH4]+ 353.233593 192.8
[M+K]+ 374.162928 184.5
[M+H-H2O]+ 318.197030 171.6
[M+HCOO]- 380.197971 193.3
[M+CH3COO]- 394.213621 189.9
[M+Na-2H]- 356.174436 185.0
[M]+ 335.19922142 175.4
[M]- 335.20031858 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

literature stripe

Patent stripe

No patent data available for this compound.