CID 57978

1-azabicyclo[2.2.2]octan-3-yl 2-(hydroxymethyl)-2-phenylbutanoate

Structural Information

Molecular Formula
C18H25NO3
SMILES
CCC(CO)(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3
InChI
InChI=1S/C18H25NO3/c1-2-18(13-20,15-6-4-3-5-7-15)17(21)22-16-12-19-10-8-14(16)9-11-19/h3-7,14,16,20H,2,8-13H2,1H3
InChIKey
FIBLJBIFHQEFQV-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-(hydroxymethyl)-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.190716 173.2
[M+Na]+ 326.172658 174.2
[M-H]- 302.176164 169.2
[M+NH4]+ 321.217263 189.9
[M+K]+ 342.146598 171.1
[M+H-H2O]+ 286.180700 166.4
[M+HCOO]- 348.181641 179.0
[M+CH3COO]- 362.197291 206.1
[M+Na-2H]- 324.158106 181.8
[M]+ 303.18289142 174.0
[M]- 303.18398858 174.0
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.