CID 56551

3-(azabicyclo(2.2.2)oct-2-ene)methyl benzilate

Structural Information

Molecular Formula
C22H23NO3
SMILES
C1CN2CCC1C(=C2)COC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H23NO3/c24-21(26-16-18-15-23-13-11-17(18)12-14-23)22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,17,25H,11-14,16H2
InChIKey
GNTSUYVDHWLRIS-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]oct-2-en-3-ylmethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.175076 180.4
[M+Na]+ 372.157018 181.6
[M-H]- 348.160524 179.7
[M+NH4]+ 367.201623 194.5
[M+K]+ 388.130958 177.3
[M+H-H2O]+ 332.165060 171.5
[M+HCOO]- 394.166001 187.6
[M+CH3COO]- 408.181651 187.0
[M+Na-2H]- 370.142466 190.4
[M]+ 349.16725142 181.1
[M]- 349.16834858 181.1
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.