CID 49657956

3-benzyl-3,9-diazabicyclo[3.3.1]nonane

Structural Information

Molecular Formula
C14H20N2
SMILES
C1CC2CN(CC(C1)N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-14(11-16)15-13/h1-3,5-6,13-15H,4,7-11H2
InChIKey
FYSCXTRDKBSUBL-UHFFFAOYSA-N
Compound name
3-benzyl-3,9-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

216.16264 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.16992 151.0
[M+Na]+ 239.15186 154.7
[M-H]- 215.15536 151.2
[M+NH4]+ 234.19646 167.1
[M+K]+ 255.12580 149.7
[M+H-H2O]+ 199.15990 142.1
[M+HCOO]- 261.16084 163.5
[M+CH3COO]- 275.17649 160.2
[M+Na-2H]- 237.13731 156.9
[M]+ 216.16209 143.0
[M]- 216.16319 143.0
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