CID 50662

Azabicyclooctanol methyl bromide diphenylacetate

Structural Information

Molecular Formula
C22H26NO2
SMILES
C[N+]12CCCC(C1)C(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H26NO2/c1-23-14-8-13-19(15-23)20(16-23)25-22(24)21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16H2,1H3/q+1
InChIKey
CLGGBMPZKJODJD-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl) 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.19635 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20363 181.1
[M+Na]+ 359.18557 195.4
[M+NH4]+ 354.23017 192.8
[M+K]+ 375.15951 187.4
[M-H]- 335.18907 187.8
[M+Na-2H]- 357.17102 189.9
[M]+ 336.19580 185.6
[M]- 336.19690 185.6
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.