CID 166729612

Schembl23797926

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

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

InChI

InChI=1S/C4H6N2O2/c1-3-2-4(7)6(8)5-3/h8H,2H2,1H3

InChIKey

GMQUICSNGKTNIR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 114.04293 Da
Monoisotopic Mass: -0.8
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	118.7
[M+Na]+	137.032148	128.8
[M-H]-	113.035654	119.0
[M+NH4]+	132.076753	140.2
[M+K]+	153.006088	128.0
[M+H-H2O]+	97.040190	113.0
[M+HCOO]-	159.041131	140.7
[M+CH3COO]-	173.056781	164.8
[M+Na-2H]-	135.017596	124.3
[M]+	114.04238142	118.1
[M]-	114.04347858	118.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe