CID 13152842

22245-96-1

Structural Information

Molecular Formula

C₉H₈N₂O₃

SMILES

C1CNC(=O)C2=C1C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C9H8N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-2,5H,3-4H2,(H,10,12)

InChIKey

QJSWPNBVJSANQK-UHFFFAOYSA-N

Compound name

7-nitro-3,4-dihydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 167
Patents: 192.0535 Da
Monoisotopic Mass: 1.1
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]+	193.06078	136.0
[M+Na]+	215.04272	149.2
[M+NH4]+	210.08732	144.2
[M+K]+	231.01666	145.9
[M-H]-	191.04622	138.7
[M+Na-2H]-	213.02817	141.3
[M]+	192.05295	138.3
[M]-	192.05405	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe