CID 117046

71173-77-8

Structural Information

Molecular Formula

C₄H₄N₂O₃

SMILES

C1C(=NNC1=O)C(=O)O

InChI

InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H2,(H,6,7)(H,8,9)

InChIKey

YKJJEZSCAQDLOD-UHFFFAOYSA-N

Compound name

5-oxo-1,4-dihydropyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 62
Patents: 128.02219 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]+	129.02947	122.0
[M+Na]+	151.01141	130.6
[M-H]-	127.01491	120.6
[M+NH4]+	146.05601	141.6
[M+K]+	166.98535	129.2
[M+H-H2O]+	111.01945	116.0
[M+HCOO]-	173.02039	141.8
[M+CH3COO]-	187.03604	163.2
[M+Na-2H]-	148.99686	126.4
[M]+	128.02164	119.2
[M]-	128.02274	119.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe