CID 5766

5,8-isoquinolinedione

Structural Information

Molecular Formula

SMILES

C1=CC(=O)C2=C(C1=O)C=CN=C2

InChI

InChI=1S/C9H5NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h1-5H

InChIKey

CUPFSRUOCULQSY-UHFFFAOYSA-N

Compound name

isoquinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 40
Patents: 159.03203 Da
Monoisotopic Mass: 0.4
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]+	160.03931	129.0
[M+Na]+	182.02125	143.9
[M+NH4]+	177.06585	138.1
[M+K]+	197.99519	136.9
[M-H]-	158.02475	131.3
[M+Na-2H]-	180.00670	136.6
[M]+	159.03148	131.8
[M]-	159.03258	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe