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]+ 301.133526 176.0
[M+Na]+ 323.115468 186.4
[M-H]- 299.118974 180.6
[M+NH4]+ 318.160073 191.1
[M+K]+ 339.089408 175.8
[M+H-H2O]+ 283.123510 160.9
[M+HCOO]- 345.124451 190.3
[M+CH3COO]- 359.140101 185.0
[M+Na-2H]- 321.100916 177.6
[M]+ 300.12570142 168.8
[M]- 300.12679858 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