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]+ 350.17508 180.4
[M+Na]+ 372.15702 181.6
[M-H]- 348.16052 179.7
[M+NH4]+ 367.20162 194.5
[M+K]+ 388.13096 177.3
[M+H-H2O]+ 332.16506 171.5
[M+HCOO]- 394.16600 187.6
[M+CH3COO]- 408.18165 187.0
[M+Na-2H]- 370.14247 190.4
[M]+ 349.16725 181.1
[M]- 349.16835 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.