CID 271414

62172-57-0

Structural Information

Molecular Formula
C17H14N2O
SMILES
C1CN(C(C2=CC=CC=C21)C#N)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-9,16H,10-11H2
InChIKey
SUCYGZUQJXUYID-UHFFFAOYSA-N
Compound name
2-benzoyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

262.11063 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.117906 163.9
[M+Na]+ 285.099848 173.2
[M-H]- 261.103354 167.8
[M+NH4]+ 280.144453 177.9
[M+K]+ 301.073788 165.2
[M+H-H2O]+ 245.107890 148.9
[M+HCOO]- 307.108831 178.8
[M+CH3COO]- 321.124481 173.2
[M+Na-2H]- 283.085296 167.9
[M]+ 262.11008142 155.9
[M]- 262.11117858 155.9
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

patents stripe