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]+ 263.11791 163.9
[M+Na]+ 285.09985 173.2
[M-H]- 261.10335 167.8
[M+NH4]+ 280.14445 177.9
[M+K]+ 301.07379 165.2
[M+H-H2O]+ 245.10789 148.9
[M+HCOO]- 307.10883 178.8
[M+CH3COO]- 321.12448 173.2
[M+Na-2H]- 283.08530 167.9
[M]+ 262.11008 155.9
[M]- 262.11118 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.