CID 3015740

35133-39-2

Structural Information

Molecular Formula
C28H31NO2
SMILES
CC(C(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2)N3CCC(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C28H31NO2/c1-22(29-18-16-24(17-19-29)20-23-8-4-2-5-9-23)28(30)26-12-14-27(15-13-26)31-21-25-10-6-3-7-11-25/h2-15,22,24H,16-21H2,1H3
InChIKey
JKJGWNLFPHYECD-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperidin-1-yl)-1-(4-phenylmethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

413.23547 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.242746 204.5
[M+Na]+ 436.224688 205.3
[M-H]- 412.228194 213.2
[M+NH4]+ 431.269293 211.4
[M+K]+ 452.198628 199.1
[M+H-H2O]+ 396.232730 191.7
[M+HCOO]- 458.233671 219.1
[M+CH3COO]- 472.249321 210.8
[M+Na-2H]- 434.210136 202.9
[M]+ 413.23492142 200.2
[M]- 413.23601858 200.2
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