CID 3042521

Sc 118

Structural Information

Molecular Formula
C17H18N2O3
SMILES
C1CN2CC(C(=O)CC2C3=CC4=C(C=C31)OCO4)CCC#N
InChI
InChI=1S/C17H18N2O3/c18-4-1-2-12-9-19-5-3-11-6-16-17(22-10-21-16)7-13(11)14(19)8-15(12)20/h6-7,12,14H,1-3,5,8-10H2
InChIKey
BMSZCHLQCAIPQR-UHFFFAOYSA-N
Compound name
3-(2-oxo-1,3,4,6,7,12b-hexahydro-[1,3]benzodioxolo[6,5-a]quinolizin-3-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.13174 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.139016 163.1
[M+Na]+ 321.120958 173.4
[M-H]- 297.124464 166.7
[M+NH4]+ 316.165563 177.4
[M+K]+ 337.094898 166.3
[M+H-H2O]+ 281.129000 149.5
[M+HCOO]- 343.129941 172.9
[M+CH3COO]- 357.145591 172.5
[M+Na-2H]- 319.106406 166.7
[M]+ 298.13119142 157.4
[M]- 298.13228858 157.4
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.