CID 23056

3-quinuclidinyl benzilate

Structural Information

Molecular Formula
C21H23NO3
SMILES
C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
InChIKey
HGMITUYOCPPQLE-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2123
References

1904
Patents

337.1678 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.175076 176.2
[M+Na]+ 360.157018 176.9
[M-H]- 336.160524 175.3
[M+NH4]+ 355.201623 190.8
[M+K]+ 376.130958 172.9
[M+H-H2O]+ 320.165060 167.6
[M+HCOO]- 382.166001 182.3
[M+CH3COO]- 396.181651 182.7
[M+Na-2H]- 358.142466 185.8
[M]+ 337.16725142 175.3
[M]- 337.16834858 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe