CID 3063066

1-(3-(11-cyano-6,11-dihydrodibenzo(b,e)thiepin-11-yl)propyl)-4-phenylpiperidin-4-ol hcl

Structural Information

Molecular Formula
C29H30N2OS
SMILES
C1CN(CCC1(C2=CC=CC=C2)O)CCCC3(C4=CC=CC=C4CSC5=CC=CC=C53)C#N
InChI
InChI=1S/C29H30N2OS/c30-22-28(25-12-5-4-9-23(25)21-33-27-14-7-6-13-26(27)28)15-8-18-31-19-16-29(32,17-20-31)24-10-2-1-3-11-24/h1-7,9-14,32H,8,15-21H2
InChIKey
HTHXBKNIPFOYKZ-UHFFFAOYSA-N
Compound name
11-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

454.2079 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.21518 222.3
[M+Na]+ 477.19712 230.4
[M-H]- 453.20062 228.1
[M+NH4]+ 472.24172 232.6
[M+K]+ 493.17106 220.1
[M+H-H2O]+ 437.20516 207.1
[M+HCOO]- 499.20610 227.0
[M+CH3COO]- 513.22175 226.6
[M+Na-2H]- 475.18257 222.6
[M]+ 454.20735 212.5
[M]- 454.20845 212.5
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

patents stripe