CID 419531

9-benzyl-9-azabicyclo[3.3.1]nonan-3-one

Structural Information

Molecular Formula
C15H19NO
SMILES
C1CC2CC(=O)CC(C1)N2CC3=CC=CC=C3
InChI
InChI=1S/C15H19NO/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKey
BVEFCNSLJKPSEA-UHFFFAOYSA-N
Compound name
9-benzyl-9-azabicyclo[3.3.1]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

136
Patents

229.14667 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.153946 152.7
[M+Na]+ 252.135888 157.5
[M-H]- 228.139394 156.0
[M+NH4]+ 247.180493 170.5
[M+K]+ 268.109828 153.3
[M+H-H2O]+ 212.143930 144.5
[M+HCOO]- 274.144871 168.1
[M+CH3COO]- 288.160521 163.2
[M+Na-2H]- 250.121336 157.8
[M]+ 229.14612142 147.4
[M]- 229.14721858 147.4
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