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]+ 274.180156 163.6
[M+Na]+ 296.162098 164.8
[M-H]- 272.165604 160.9
[M+NH4]+ 291.206703 182.1
[M+K]+ 312.136038 162.0
[M+H-H2O]+ 256.170140 156.0
[M+HCOO]- 318.171081 171.7
[M+CH3COO]- 332.186731 171.4
[M+Na-2H]- 294.147546 170.9
[M]+ 273.17233142 164.0
[M]- 273.17342858 164.0
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.