CID 58876

3-quinuclidyl phenyl(1-butynyl)glycolate

Structural Information

Molecular Formula
C19H23NO3
SMILES
CCC#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C19H23NO3/c1-2-3-11-19(22,16-7-5-4-6-8-16)18(21)23-17-14-20-12-9-15(17)10-13-20/h4-8,15,17,22H,2,9-10,12-14H2,1H3
InChIKey
BEESRXUFFXFIJA-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylhex-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]+ 314.175076 181.3
[M+Na]+ 336.157018 186.7
[M-H]- 312.160524 176.7
[M+NH4]+ 331.201623 196.0
[M+K]+ 352.130958 177.1
[M+H-H2O]+ 296.165060 169.5
[M+HCOO]- 358.166001 183.1
[M+CH3COO]- 372.181651 186.6
[M+Na-2H]- 334.142466 187.5
[M]+ 313.16725142 176.4
[M]- 313.16834858 176.4
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.