CID 123155

1-(4-nitrophenyl)-1h-imidazole

Structural Information

Molecular Formula

C₉H₇N₃O₂

SMILES

C1=CC(=CC=C1N2C=CN=C2)[N+](=O)[O-]

InChI

InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H

InChIKey

PUCOOPJLAXJKOO-UHFFFAOYSA-N

Compound name

1-(4-nitrophenyl)imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 214
Patents: 189.05383 Da
Monoisotopic Mass: 1.5
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]+	190.061106	136.4
[M+Na]+	212.043048	144.5
[M-H]-	188.046554	141.2
[M+NH4]+	207.087653	154.0
[M+K]+	228.016988	138.1
[M+H-H2O]+	172.051090	132.8
[M+HCOO]-	234.052031	161.8
[M+CH3COO]-	248.067681	174.9
[M+Na-2H]-	210.028496	145.4
[M]+	189.05328142	134.5
[M]-	189.05437858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe