CID 54564

2-phenylbutyric acid 3-quinuclidinyl ester hydrochloride

Structural Information

Molecular Formula
C17H23NO2
SMILES
CCC(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3
InChI
InChI=1S/C17H23NO2/c1-2-15(13-6-4-3-5-7-13)17(19)20-16-12-18-10-8-14(16)9-11-18/h3-7,14-16H,2,8-12H2,1H3
InChIKey
KUILOHHBEIBAET-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

273.17288 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 161.0
[M+Na]+ 296.16210 171.6
[M+NH4]+ 291.20670 171.1
[M+K]+ 312.13604 164.1
[M-H]- 272.16560 160.8
[M+Na-2H]- 294.14755 160.8
[M]+ 273.17233 162.4
[M]- 273.17343 162.4
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.