CID 31915

3-benzyl-9-(2-piperidinoethyl)-3,9-diazabicyclo(3.3.1)nonane dihydrochloride

Structural Information

Molecular Formula
C21H33N3
SMILES
C1CCN(CC1)CCN2C3CCCC2CN(C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H33N3/c1-3-8-19(9-4-1)16-23-17-20-10-7-11-21(18-23)24(20)15-14-22-12-5-2-6-13-22/h1,3-4,8-9,20-21H,2,5-7,10-18H2
InChIKey
YFUDEYFPOPVNCU-UHFFFAOYSA-N
Compound name
3-benzyl-9-(2-piperidin-1-ylethyl)-3,9-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.26746 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.27474 184.6
[M+Na]+ 350.25668 184.5
[M-H]- 326.26018 185.9
[M+NH4]+ 345.30128 194.5
[M+K]+ 366.23062 178.3
[M+H-H2O]+ 310.26472 171.6
[M+HCOO]- 372.26566 191.5
[M+CH3COO]- 386.28131 189.9
[M+Na-2H]- 348.24213 185.2
[M]+ 327.26691 174.4
[M]- 327.26801 174.4
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

No patent data available for this compound.