CID 89875986

1242326-13-1

Structural Information

Molecular Formula

C₉H₇N₃O₃

SMILES

C1=CC(=CC=C1N2C=CC(=O)N2)[N+](=O)[O-]

InChI

InChI=1S/C9H7N3O3/c13-9-5-6-11(10-9)7-1-3-8(4-2-7)12(14)15/h1-6H,(H,10,13)

InChIKey

NODVFTSWIAFZKL-UHFFFAOYSA-N

Compound name

2-(4-nitrophenyl)-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 205.04874 Da
Monoisotopic Mass: 1.3
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]+	206.05602	139.2
[M+Na]+	228.03796	152.9
[M+NH4]+	223.08256	146.2
[M+K]+	244.01190	151.9
[M-H]-	204.04146	142.1
[M+Na-2H]-	226.02341	146.6
[M]+	205.04819	141.6
[M]-	205.04929	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe