CID 4021

Edaravone

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

CC1=NN(C(=O)C1)C2=CC=CC=C2

InChI

InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

QELUYTUMUWHWMC-UHFFFAOYSA-N

Compound name

5-methyl-2-phenyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1263
References: 16121
Patents: 174.07932 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]+	175.08660	136.9
[M+Na]+	197.06854	150.6
[M+NH4]+	192.11314	145.3
[M+K]+	213.04248	145.6
[M-H]-	173.07204	139.6
[M+Na-2H]-	195.05399	144.9
[M]+	174.07877	139.5
[M]-	174.07987	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe