CID 97273

22177-46-4

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1C2=CC=CC=C2C(=O)N(C1=O)N

InChI

InChI=1S/C9H8N2O2/c10-11-8(12)5-6-3-1-2-4-7(6)9(11)13/h1-4H,5,10H2

InChIKey

LBNIVJQTSUZBGG-UHFFFAOYSA-N

Compound name

2-amino-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 176.05858 Da
Monoisotopic Mass: 0.1
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]+	177.06586	134.4
[M+Na]+	199.04780	147.0
[M+NH4]+	194.09240	142.7
[M+K]+	215.02174	141.1
[M-H]-	175.05130	136.5
[M+Na-2H]-	197.03325	139.9
[M]+	176.05803	136.6
[M]-	176.05913	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe