CID 45839

Brn 0615460

Structural Information

Molecular Formula

C₁₆H₂₂N₂O

SMILES

CCC(=O)N1C2CCC1CN(C2)CC3=CC=CC=C3

InChI

InChI=1S/C16H22N2O/c1-2-16(19)18-14-8-9-15(18)12-17(11-14)10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3

InChIKey

MAQBLRFYCNOQJD-UHFFFAOYSA-N

Compound name

1-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 258.17322 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.180496	163.4
[M+Na]+	281.162438	168.5
[M-H]-	257.165944	165.7
[M+NH4]+	276.207043	180.7
[M+K]+	297.136378	164.4
[M+H-H2O]+	241.170480	154.9
[M+HCOO]-	303.171421	178.5
[M+CH3COO]-	317.187071	173.4
[M+Na-2H]-	279.147886	164.8
[M]+	258.17267142	160.7
[M]-	258.17376858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe