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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.19138 181.7
[M+Na]+ 356.17332 187.2
[M-H]- 332.17682 186.2
[M+NH4]+ 351.21792 192.3
[M+K]+ 372.14726 184.7
[M+H-H2O]+ 316.18136 171.0
[M+HCOO]- 378.18230 194.0
[M+CH3COO]- 392.19795 189.7
[M+Na-2H]- 354.15877 185.3
[M]+ 333.18355 176.1
[M]- 333.18465 176.1
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.