CID 67521265

1175272-54-4

Structural Information

Molecular Formula

C₁₀H₆N₂O

SMILES

C1=CC2=CC(=O)NC=C2C(=C1)C#N

InChI

InChI=1S/C10H6N2O/c11-5-8-3-1-2-7-4-10(13)12-6-9(7)8/h1-4,6H,(H,12,13)

InChIKey

RVZLKUMTAUGENW-UHFFFAOYSA-N

Compound name

3-oxo-2H-isoquinoline-8-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 170.04802 Da
Monoisotopic Mass: 0.0
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]+	171.05530	137.9
[M+Na]+	193.03724	152.0
[M+NH4]+	188.08184	143.2
[M+K]+	209.01118	141.7
[M-H]-	169.04074	132.8
[M+Na-2H]-	191.02269	142.6
[M]+	170.04747	137.7
[M]-	170.04857	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe