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

81
Patents

314.16306 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.170336 170.6
[M+Na]+ 337.152278 180.0
[M-H]- 313.155784 172.9
[M+NH4]+ 332.196883 184.6
[M+K]+ 353.126218 173.1
[M+H-H2O]+ 297.160320 156.7
[M+HCOO]- 359.161261 182.6
[M+CH3COO]- 373.176911 219.3
[M+Na-2H]- 335.137726 173.0
[M]+ 314.16251142 166.1
[M]- 314.16360858 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