CID 58827

2-methyl-3-quinuclidyl phenyl(1-propynyl)glycolate

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC#CC(C1=CC=CC=C1)(C(=O)OC2C(N3CCC2CC3)C)O
InChI
InChI=1S/C19H23NO3/c1-3-11-19(22,16-7-5-4-6-8-16)18(21)23-17-14(2)20-12-9-15(17)10-13-20/h4-8,14-15,17,22H,9-10,12-13H2,1-2H3
InChIKey
NXXSDGZHVJSMIG-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-phenylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 182.0
[M+Na]+ 336.15702 188.0
[M-H]- 312.16052 177.6
[M+NH4]+ 331.20162 196.8
[M+K]+ 352.13096 178.5
[M+H-H2O]+ 296.16506 170.3
[M+HCOO]- 358.16600 183.6
[M+CH3COO]- 372.18165 187.5
[M+Na-2H]- 334.14247 187.5
[M]+ 313.16725 177.4
[M]- 313.16835 177.4
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.