CID 2735398

3-(1h-pyrazol-3-yl)aniline

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1=CC(=CC(=C1)N)C2=CC=NN2

InChI

InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)

InChIKey

SXPNWQIDNWGAEB-UHFFFAOYSA-N

Compound name

3-(1H-pyrazol-5-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 258
Patents: 159.07965 Da
Monoisotopic Mass: 1.2
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]+	160.08693	132.4
[M+Na]+	182.06887	145.2
[M+NH4]+	177.11347	140.9
[M+K]+	198.04281	140.6
[M-H]-	158.07237	135.6
[M+Na-2H]-	180.05432	141.1
[M]+	159.07910	135.0
[M]-	159.08020	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe