CID 60530

2-(3,4-methylenedioxybenzyl)quinuclidine hydrochloride

Structural Information

Molecular Formula
C15H19NO2
SMILES
C1CN2CCC1CC2CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C15H19NO2/c1-2-14-15(18-10-17-14)9-12(1)8-13-7-11-3-5-16(13)6-4-11/h1-2,9,11,13H,3-8,10H2
InChIKey
UJGYSUWZJIHQPA-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.14159 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.148866 145.9
[M+Na]+ 268.130808 149.9
[M-H]- 244.134314 146.2
[M+NH4]+ 263.175413 166.0
[M+K]+ 284.104748 148.4
[M+H-H2O]+ 228.138850 139.0
[M+HCOO]- 290.139791 154.0
[M+CH3COO]- 304.155441 155.9
[M+Na-2H]- 266.116256 155.4
[M]+ 245.14104142 147.3
[M]- 245.14213858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.