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]+ 274.180156 164.8
[M+Na]+ 296.162098 168.2
[M-H]- 272.165604 162.9
[M+NH4]+ 291.206703 184.0
[M+K]+ 312.136038 164.9
[M+H-H2O]+ 256.170140 157.5
[M+HCOO]- 318.171081 173.8
[M+CH3COO]- 332.186731 173.4
[M+Na-2H]- 294.147546 171.8
[M]+ 273.17233142 166.6
[M]- 273.17342858 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.