CID 3301931

32896-96-1

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 176.0
[M+Na]+ 323.11547 186.4
[M-H]- 299.11897 180.6
[M+NH4]+ 318.16007 191.1
[M+K]+ 339.08941 175.8
[M+H-H2O]+ 283.12351 160.9
[M+HCOO]- 345.12445 190.3
[M+CH3COO]- 359.14010 185.0
[M+Na-2H]- 321.10092 177.6
[M]+ 300.12570 168.8
[M]- 300.12680 168.8
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