CID 31973

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

Structural Information

Molecular Formula
C20H33N3
SMILES
CCN(CC)CCN1C2CCCC1CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C20H33N3/c1-3-21(4-2)13-14-23-19-11-8-12-20(23)17-22(16-19)15-18-9-6-5-7-10-18/h5-7,9-10,19-20H,3-4,8,11-17H2,1-2H3
InChIKey
XYUXMIFIMONLQN-UHFFFAOYSA-N
Compound name
2-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.26746 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.27474 181.3
[M+Na]+ 338.25668 182.8
[M-H]- 314.26018 183.3
[M+NH4]+ 333.30128 194.5
[M+K]+ 354.23062 178.6
[M+H-H2O]+ 298.26472 170.5
[M+HCOO]- 360.26566 194.7
[M+CH3COO]- 374.28131 216.2
[M+Na-2H]- 336.24213 183.4
[M]+ 315.26691 178.0
[M]- 315.26801 178.0
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.