CID 12100781

1-(3-nitrophenyl)-1h-pyrazole

Structural Information

Molecular Formula

C₉H₇N₃O₂

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])N2C=CC=N2

InChI

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

InChIKey

WTFRZFHXSRGFQB-UHFFFAOYSA-N

Compound name

1-(3-nitrophenyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 189.05383 Da
Monoisotopic Mass: 2.0
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]+	190.06111	136.4
[M+Na]+	212.04305	144.5
[M-H]-	188.04655	141.2
[M+NH4]+	207.08765	154.0
[M+K]+	228.01699	138.1
[M+H-H2O]+	172.05109	132.8
[M+HCOO]-	234.05203	161.8
[M+CH3COO]-	248.06768	174.9
[M+Na-2H]-	210.02850	145.4
[M]+	189.05328	134.5
[M]-	189.05438	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe