CID 58803

101710-96-7

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C3=CC=CC=C3)(C(=C)C)O
InChI
InChI=1S/C19H25NO3/c1-13(2)19(22,16-7-5-4-6-8-16)18(21)23-17-14(3)20-11-9-15(17)10-12-20/h4-8,14-15,17,22H,1,9-12H2,2-3H3
InChIKey
XNYLQHTXBORYNP-UHFFFAOYSA-N
Compound name
(2-methyl-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

315.18344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 177.4
[M+Na]+ 338.17266 178.7
[M-H]- 314.17616 173.5
[M+NH4]+ 333.21726 193.8
[M+K]+ 354.14660 175.5
[M+H-H2O]+ 298.18070 171.0
[M+HCOO]- 360.18164 181.9
[M+CH3COO]- 374.19729 210.4
[M+Na-2H]- 336.15811 183.8
[M]+ 315.18289 177.6
[M]- 315.18399 177.6
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.