CID 3062212

3-hydroxy-1-methyl-quinuclidinium iodide 2-phenylbutyrate (ester)

Structural Information

Molecular Formula
C18H26NO2
SMILES
CCC(C1=CC=CC=C1)C(=O)OC2C[N+]3(CCC2CC3)C
InChI
InChI=1S/C18H26NO2/c1-3-16(14-7-5-4-6-8-14)18(20)21-17-13-19(2)11-9-15(17)10-12-19/h4-8,15-17H,3,9-13H2,1-2H3/q+1
InChIKey
UTBRXKLTFZQNMV-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

288.19635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.20363 169.1
[M+Na]+ 311.18557 170.6
[M-H]- 287.18907 166.8
[M+NH4]+ 306.23017 188.9
[M+K]+ 327.15951 162.0
[M+H-H2O]+ 271.19361 163.8
[M+HCOO]- 333.19455 176.2
[M+CH3COO]- 347.21020 199.7
[M+Na-2H]- 309.17102 178.5
[M]+ 288.19580 168.4
[M]- 288.19690 168.4
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.