CID 211458

Sct-1

Structural Information

Molecular Formula
C18H22N2O3
SMILES
COC1=C(C=C2C3CC(=O)C(CN3CCC2=C1)CCC#N)OC
InChI
InChI=1S/C18H22N2O3/c1-22-17-8-12-5-7-20-11-13(4-3-6-19)16(21)10-15(20)14(12)9-18(17)23-2/h8-9,13,15H,3-5,7,10-11H2,1-2H3
InChIKey
QLSCNQCATINUIJ-UHFFFAOYSA-N
Compound name
3-(9,10-dimethoxy-2-oxo-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.16306 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 170.6
[M+Na]+ 337.15228 180.0
[M-H]- 313.15578 172.9
[M+NH4]+ 332.19688 184.6
[M+K]+ 353.12622 173.1
[M+H-H2O]+ 297.16032 156.7
[M+HCOO]- 359.16126 182.6
[M+CH3COO]- 373.17691 219.3
[M+Na-2H]- 335.13773 173.0
[M]+ 314.16251 166.1
[M]- 314.16361 166.1
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