CID 214285

28027-78-3

Structural Information

Molecular Formula
C29H29N3
SMILES
C1CN(CCC1(C#N)C2=CC=CC=C2)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53
InChI
InChI=1S/C29H29N3/c30-23-29(26-11-2-1-3-12-26)17-21-31(22-18-29)19-8-20-32-27-13-6-4-9-24(27)15-16-25-10-5-7-14-28(25)32/h1-7,9-16H,8,17-22H2
InChIKey
DDYOITJJFSQFNZ-UHFFFAOYSA-N
Compound name
1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-phenylpiperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.23615 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.24343 210.8
[M+Na]+ 442.22537 218.8
[M-H]- 418.22887 215.8
[M+NH4]+ 437.26997 219.1
[M+K]+ 458.19931 208.1
[M+H-H2O]+ 402.23341 193.0
[M+HCOO]- 464.23435 220.4
[M+CH3COO]- 478.25000 215.6
[M+Na-2H]- 440.21082 212.5
[M]+ 419.23560 199.9
[M]- 419.23670 199.9
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.