CID 66657

1-(3-aminophenyl)-3-methyl-1h-pyrazol-5(4h)-one

Structural Information

Molecular Formula

C₁₀H₁₁N₃O

SMILES

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

InChI

InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3

InChIKey

LCYJOUXSUHOSCW-UHFFFAOYSA-N

Compound name

2-(3-aminophenyl)-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 191
Patents: 189.09021 Da
Monoisotopic Mass: 0.6
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]+	190.097486	139.8
[M+Na]+	212.079428	149.3
[M-H]-	188.082934	144.2
[M+NH4]+	207.124033	158.4
[M+K]+	228.053368	145.9
[M+H-H2O]+	172.087470	132.0
[M+HCOO]-	234.088411	163.1
[M+CH3COO]-	248.104061	184.4
[M+Na-2H]-	210.064876	143.7
[M]+	189.08966142	138.1
[M]-	189.09075858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe