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]+ 251.11789 160.3
[M+Na]+ 273.09983 170.7
[M-H]- 249.10333 163.6
[M+NH4]+ 268.14443 174.5
[M+K]+ 289.07377 161.9
[M+H-H2O]+ 233.10787 146.0
[M+HCOO]- 295.10881 175.1
[M+CH3COO]- 309.12446 169.9
[M+Na-2H]- 271.08528 164.9
[M]+ 250.11006 151.5
[M]- 250.11116 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.