CID 205603

18300-61-3

Structural Information

Molecular Formula
C22H27N3O
SMILES
CN1CCN(CC1)CCC(=O)N2C3=CC=CC=C3CCC4=CC=CC=C42
InChI
InChI=1S/C22H27N3O/c1-23-14-16-24(17-15-23)13-12-22(26)25-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)25/h2-9H,10-17H2,1H3
InChIKey
PHAWJPRNHRDNFR-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.21542 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.22270 186.6
[M+Na]+ 372.20464 190.7
[M-H]- 348.20814 190.5
[M+NH4]+ 367.24924 196.5
[M+K]+ 388.17858 188.1
[M+H-H2O]+ 332.21268 175.6
[M+HCOO]- 394.21362 197.3
[M+CH3COO]- 408.22927 193.7
[M+Na-2H]- 370.19009 188.7
[M]+ 349.21487 179.9
[M]- 349.21597 179.9
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.