CID 658196

53661-29-3

Structural Information

Molecular Formula
C16H14N2O
SMILES
C1CCC2=C(NC(=O)C(=C2C1)C#N)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
InChIKey
FEVDPUCGQBSYBW-UHFFFAOYSA-N
Compound name
3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

250.11061 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.117886 160.3
[M+Na]+ 273.099828 170.7
[M-H]- 249.103334 163.6
[M+NH4]+ 268.144433 174.5
[M+K]+ 289.073768 161.9
[M+H-H2O]+ 233.107870 146.0
[M+HCOO]- 295.108811 175.1
[M+CH3COO]- 309.124461 169.9
[M+Na-2H]- 271.085276 164.9
[M]+ 250.11006142 151.5
[M]- 250.11115858 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.