CID 230488

844-25-7

Structural Information

Molecular Formula

C₁₇H₁₂N₂O

SMILES

C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C#N

InChI

InChI=1S/C17H12N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-11,16H

InChIKey

HIRCCKPODGFADB-UHFFFAOYSA-N

Compound name

2-benzoyl-1H-isoquinoline-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 46
Patents: 260.09497 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.10225	164.9
[M+Na]+	283.08419	179.8
[M+NH4]+	278.12879	170.4
[M+K]+	299.05813	168.0
[M-H]-	259.08769	162.2
[M+Na-2H]-	281.06964	170.9
[M]+	260.09442	165.6
[M]-	260.09552	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe