CID 201561

4-piperidinol, 4-(p-chlorophenyl)-1-(3-(10,11-dihydro-5h-dibenz(b,f)azepin-5-yl)propyl)-, hydrochloride, hydrate (2:2:1)

Structural Information

Molecular Formula
C28H31ClN2O
SMILES
C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)(C5=CC=C(C=C5)Cl)O
InChI
InChI=1S/C28H31ClN2O/c29-25-14-12-24(13-15-25)28(32)16-20-30(21-17-28)18-5-19-31-26-8-3-1-6-22(26)10-11-23-7-2-4-9-27(23)31/h1-4,6-9,12-15,32H,5,10-11,16-21H2
InChIKey
JGLRHAVXORRCMA-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

446.2125 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.21978 213.4
[M+Na]+ 469.20172 227.9
[M+NH4]+ 464.24632 222.9
[M+K]+ 485.17566 215.7
[M-H]- 445.20522 220.0
[M+Na-2H]- 467.18717 221.7
[M]+ 446.21195 218.0
[M]- 446.21305 218.0
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

patents stripe