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]+ 246.14887 145.9
[M+Na]+ 268.13081 149.9
[M-H]- 244.13431 146.2
[M+NH4]+ 263.17541 166.0
[M+K]+ 284.10475 148.4
[M+H-H2O]+ 228.13885 139.0
[M+HCOO]- 290.13979 154.0
[M+CH3COO]- 304.15544 155.9
[M+Na-2H]- 266.11626 155.4
[M]+ 245.14104 147.3
[M]- 245.14214 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.