CID 47339

3-benzyl-7-butylbispidine hydrochloride

Structural Information

Molecular Formula
C18H28N2
SMILES
CCCCN1CC2CC(C1)CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3
InChIKey
SKHHNQCBQCNOEG-UHFFFAOYSA-N
Compound name
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.22525 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.23253 169.5
[M+Na]+ 295.21447 172.7
[M-H]- 271.21797 170.6
[M+NH4]+ 290.25907 184.2
[M+K]+ 311.18841 167.6
[M+H-H2O]+ 255.22251 159.5
[M+HCOO]- 317.22345 182.0
[M+CH3COO]- 331.23910 177.9
[M+Na-2H]- 293.19992 172.7
[M]+ 272.22470 164.9
[M]- 272.22580 164.9
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.