CID 58176

3-benzyl-9-methyl-3,9-diazabicyclo(3.3.1)nonane dihydrochloride

Structural Information

Molecular Formula
C15H22N2
SMILES
CN1C2CCCC1CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C15H22N2/c1-16-14-8-5-9-15(16)12-17(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3
InChIKey
IQAGDEVIPVREPI-UHFFFAOYSA-N
Compound name
3-benzyl-9-methyl-3,9-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

230.1783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.18558 155.9
[M+Na]+ 253.16752 160.5
[M-H]- 229.17102 157.7
[M+NH4]+ 248.21212 172.4
[M+K]+ 269.14146 156.1
[M+H-H2O]+ 213.17556 146.7
[M+HCOO]- 275.17650 169.6
[M+CH3COO]- 289.19215 165.7
[M+Na-2H]- 251.15297 160.8
[M]+ 230.17775 150.4
[M]- 230.17885 150.4
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

patents stripe