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 185.4
[M+Na]+ 359.18557 188.2
[M-H]- 335.18907 191.9
[M+NH4]+ 354.23017 201.5
[M+K]+ 375.15951 177.8
[M+H-H2O]+ 319.19361 178.4
[M+HCOO]- 381.19455 199.5
[M+CH3COO]- 395.21020 202.7
[M+Na-2H]- 357.17102 188.3
[M]+ 336.19580 180.3
[M]- 336.19690 180.3
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.