CID 80815

6402-08-0

Structural Information

Molecular Formula

C₁₀H₁₁N₃O

SMILES

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

InChI

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

InChIKey

VNXUPEPDMYVBQY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 131
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]+	190.09749	139.8
[M+Na]+	212.07943	149.3
[M-H]-	188.08293	144.2
[M+NH4]+	207.12403	158.4
[M+K]+	228.05337	145.9
[M+H-H2O]+	172.08747	132.0
[M+HCOO]-	234.08841	163.1
[M+CH3COO]-	248.10406	184.4
[M+Na-2H]-	210.06488	143.7
[M]+	189.08966	138.1
[M]-	189.09076	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe