CID 133069

3-quinuclidinyl tropate

Structural Information

Molecular Formula
C16H21NO3
SMILES
C1CN2CCC1C(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI
InChI=1S/C16H21NO3/c18-11-14(12-4-2-1-3-5-12)16(19)20-15-10-17-8-6-13(15)7-9-17/h1-5,13-15,18H,6-11H2
InChIKey
UAOWRURGPHRVET-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

275.15213 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 161.5
[M+Na]+ 298.14135 162.6
[M-H]- 274.14485 157.7
[M+NH4]+ 293.18595 179.2
[M+K]+ 314.11529 160.0
[M+H-H2O]+ 258.14939 154.5
[M+HCOO]- 320.15033 168.6
[M+CH3COO]- 334.16598 169.0
[M+Na-2H]- 296.12680 169.2
[M]+ 275.15158 161.5
[M]- 275.15268 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe