CID 69085

5-nitroisoquinoline

Structural Information

Molecular Formula

C₉H₆N₂O₂

SMILES

C1=CC2=C(C=CN=C2)C(=C1)[N+](=O)[O-]

InChI

InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H

InChIKey

PYGMPFQCCWBTJQ-UHFFFAOYSA-N

Compound name

5-nitroisoquinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 17
References: 351
Patents: 174.04292 Da
Monoisotopic Mass: 1.9
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]+	175.05020	130.7
[M+Na]+	197.03214	146.4
[M+NH4]+	192.07674	140.3
[M+K]+	213.00608	141.7
[M-H]-	173.03564	135.0
[M+Na-2H]-	195.01759	139.3
[M]+	174.04237	134.2
[M]-	174.04347	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe