CID 19703123

Schembl12620571

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

CN1C(=CC(=O)N1)O

InChI

InChI=1S/C4H6N2O2/c1-6-4(8)2-3(7)5-6/h2,8H,1H3,(H,5,7)

InChIKey

XEWKOMSWWONEMR-UHFFFAOYSA-N

Compound name

3-hydroxy-2-methyl-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 114.04293 Da
Monoisotopic Mass: -0.3
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]+	115.050206	118.1
[M+Na]+	137.032148	128.9
[M-H]-	113.035654	117.4
[M+NH4]+	132.076753	139.0
[M+K]+	153.006088	126.8
[M+H-H2O]+	97.040190	112.6
[M+HCOO]-	159.041131	140.1
[M+CH3COO]-	173.056781	161.9
[M+Na-2H]-	135.017596	124.1
[M]+	114.04238142	117.1
[M]-	114.04347858	117.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe