CID 58797

Mandelic acid, alpha-cyclopropyl-, (1-azabicyclo(2.2.2)oct-2-en-3-yl)methyl ester, hydrochloride

Structural Information

Molecular Formula
C19H23NO3
SMILES
C1CC1C(C2=CC=CC=C2)(C(=O)OCC3=CN4CCC3CC4)O
InChI
InChI=1S/C19H23NO3/c21-18(23-13-15-12-20-10-8-14(15)9-11-20)19(22,17-6-7-17)16-4-2-1-3-5-16/h1-5,12,14,17,22H,6-11,13H2
InChIKey
FSHGJQLYPNSDQK-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]oct-2-en-3-ylmethyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 173.0
[M+Na]+ 336.157018 176.7
[M-H]- 312.160524 172.9
[M+NH4]+ 331.201623 184.4
[M+K]+ 352.130958 172.1
[M+H-H2O]+ 296.165060 165.5
[M+HCOO]- 358.166001 180.0
[M+CH3COO]- 372.181651 180.0
[M+Na-2H]- 334.142466 182.0
[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.