CID 824651

55404-29-0

Structural Information

Molecular Formula

C₉H₆N₂O₃

SMILES

C1=CC=C2C(=C1)C(=CNC2=O)[N+](=O)[O-]

InChI

InChI=1S/C9H6N2O3/c12-9-7-4-2-1-3-6(7)8(5-10-9)11(13)14/h1-5H,(H,10,12)

InChIKey

HBIRBNQMLAPWOH-UHFFFAOYSA-N

Compound name

4-nitro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 190.03784 Da
Monoisotopic Mass: 0.9
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]+	191.04512	133.7
[M+Na]+	213.02706	148.7
[M+NH4]+	208.07166	142.0
[M+K]+	229.00100	145.0
[M-H]-	189.03056	136.7
[M+Na-2H]-	211.01251	140.8
[M]+	190.03729	136.5
[M]-	190.03839	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe