CID 427101

Nsc206599

Structural Information

Molecular Formula
C17H24NO2
SMILES
CC(=O)OC1C[N+]2(CCC1CC2)CCC3=CC=CC=C3
InChI
InChI=1S/C17H24NO2/c1-14(19)20-17-13-18(11-8-16(17)9-12-18)10-7-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/q+1
InChIKey
BJJKUXZXTMNUSQ-UHFFFAOYSA-N
Compound name
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1807 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.18798 164.0
[M+Na]+ 297.16992 166.4
[M-H]- 273.17342 162.0
[M+NH4]+ 292.21452 184.5
[M+K]+ 313.14386 157.5
[M+H-H2O]+ 257.17796 158.6
[M+HCOO]- 319.17890 172.6
[M+CH3COO]- 333.19455 196.1
[M+Na-2H]- 295.15537 175.2
[M]+ 274.18015 163.8
[M]- 274.18125 163.8
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.