CID 113804

Ro 2-3911

Structural Information

Molecular Formula
C21H24N2O2
SMILES
C1CN2CCC1C(C2)(N)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H24N2O2/c22-21(15-23-13-11-18(21)12-14-23)25-20(24)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15,22H2
InChIKey
PKGBESYOBOTCKO-UHFFFAOYSA-N
Compound name
(3-amino-1-azabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.18378 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19106 176.6
[M+Na]+ 359.17300 177.6
[M-H]- 335.17650 176.5
[M+NH4]+ 354.21760 193.3
[M+K]+ 375.14694 173.4
[M+H-H2O]+ 319.18104 166.7
[M+HCOO]- 381.18198 185.0
[M+CH3COO]- 395.19763 183.3
[M+Na-2H]- 357.15845 184.9
[M]+ 336.18323 174.6
[M]- 336.18433 174.6
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.