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

9
Patents

310.16812 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.175396 162.8
[M+Na]+ 333.157338 165.0
[M-H]- 309.160844 159.0
[M+NH4]+ 328.201943 180.8
[M+K]+ 349.131278 154.7
[M+H-H2O]+ 293.165380 155.1
[M+HCOO]- 355.166321 165.6
[M+CH3COO]- 369.181971 204.0
[M+Na-2H]- 331.142786 174.5
[M]+ 310.16757142 158.6
[M]- 310.16866858 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