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]+ 299.13902 163.1
[M+Na]+ 321.12096 173.4
[M-H]- 297.12446 166.7
[M+NH4]+ 316.16556 177.4
[M+K]+ 337.09490 166.3
[M+H-H2O]+ 281.12900 149.5
[M+HCOO]- 343.12994 172.9
[M+CH3COO]- 357.14559 172.5
[M+Na-2H]- 319.10641 166.7
[M]+ 298.13119 157.4
[M]- 298.13229 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.