CID 3301931

3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

Structural Information

Molecular Formula
C20H16N2O
SMILES
C1C(C2C3=CC=CC=C3C=CN2C1C(=O)C4=CC=CC=C4)C#N
InChI
InChI=1S/C20H16N2O/c21-13-16-12-18(20(23)15-7-2-1-3-8-15)22-11-10-14-6-4-5-9-17(14)19(16)22/h1-11,16,18-19H,12H2
InChIKey
SQQCPUXEABHILA-UHFFFAOYSA-N
Compound name
3-benzoyl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.12625 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13353 176.6
[M+Na]+ 323.11547 190.3
[M+NH4]+ 318.16007 182.4
[M+K]+ 339.08941 179.8
[M-H]- 299.11897 173.8
[M+Na-2H]- 321.10092 180.2
[M]+ 300.12570 177.1
[M]- 300.12680 177.1
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