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

18
Patents

230.1783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.185576 155.9
[M+Na]+ 253.167518 160.5
[M-H]- 229.171024 157.7
[M+NH4]+ 248.212123 172.4
[M+K]+ 269.141458 156.1
[M+H-H2O]+ 213.175560 146.7
[M+HCOO]- 275.176501 169.6
[M+CH3COO]- 289.192151 165.7
[M+Na-2H]- 251.152966 160.8
[M]+ 230.17775142 150.4
[M]- 230.17884858 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