CID 42822

Brn 1542500

Structural Information

Molecular Formula
C17H23NO2
SMILES
CCC(=O)OC1C2CCC(C1C3=CC=CC=C3)CN2C
InChI
InChI=1S/C17H23NO2/c1-3-15(19)20-17-14-10-9-13(11-18(14)2)16(17)12-7-5-4-6-8-12/h4-8,13-14,16-17H,3,9-11H2,1-2H3
InChIKey
SIVHYBGQEOERHA-UHFFFAOYSA-N
Compound name
(2-methyl-5-phenyl-2-azabicyclo[2.2.2]octan-6-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 164.8
[M+Na]+ 296.16210 168.2
[M-H]- 272.16560 162.9
[M+NH4]+ 291.20670 184.0
[M+K]+ 312.13604 164.9
[M+H-H2O]+ 256.17014 157.5
[M+HCOO]- 318.17108 173.8
[M+CH3COO]- 332.18673 173.4
[M+Na-2H]- 294.14755 171.8
[M]+ 273.17233 166.6
[M]- 273.17343 166.6
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.