CID 59745891

1021456-82-5

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C1CC2=C3C(=CN(C(=O)C3=CC=C2)[C@@H]4C[N+]5(CCC4CC5)[O-])C1
InChI
InChI=1S/C19H22N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,11,13,17H,1,3,5,7-10,12H2/t13?,17-,21?/m1/s1
InChIKey
UJTMVWDDYCEVNT-WAPLAKNRSA-N
Compound name
2-[(3S)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

310.16812 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 162.8
[M+Na]+ 333.15734 165.0
[M-H]- 309.16084 159.0
[M+NH4]+ 328.20194 180.8
[M+K]+ 349.13128 154.7
[M+H-H2O]+ 293.16538 155.1
[M+HCOO]- 355.16632 165.6
[M+CH3COO]- 369.18197 204.0
[M+Na-2H]- 331.14279 174.5
[M]+ 310.16757 158.6
[M]- 310.16867 158.6
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

patents stripe