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]+ 314.17508 181.3
[M+Na]+ 336.15702 186.7
[M-H]- 312.16052 176.7
[M+NH4]+ 331.20162 196.0
[M+K]+ 352.13096 177.1
[M+H-H2O]+ 296.16506 169.5
[M+HCOO]- 358.16600 183.1
[M+CH3COO]- 372.18165 186.6
[M+Na-2H]- 334.14247 187.5
[M]+ 313.16725 176.4
[M]- 313.16835 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.