CID 56503

Alpha-isopropenylmandelic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C18H23NO3
SMILES
CC(=C)C(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C18H23NO3/c1-13(2)18(21,15-6-4-3-5-7-15)17(20)22-16-12-19-10-8-14(16)9-11-19/h3-7,14,16,21H,1,8-12H2,2H3
InChIKey
ZHLZZKXWWGQHCL-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-3-methyl-2-phenylbut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 172.0
[M+Na]+ 324.157018 172.9
[M-H]- 300.160524 168.0
[M+NH4]+ 319.201623 188.6
[M+K]+ 340.130958 169.8
[M+H-H2O]+ 284.165060 165.5
[M+HCOO]- 346.166001 176.9
[M+CH3COO]- 360.181651 206.3
[M+Na-2H]- 322.142466 179.6
[M]+ 301.16725142 171.5
[M]- 301.16834858 171.5
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.