CID 22478146

35344-94-6

Structural Information

Molecular Formula

C₅H₄N₂O₃

SMILES

C1=NNC(=C1C=O)C(=O)O

InChI

InChI=1S/C5H4N2O3/c8-2-3-1-6-7-4(3)5(9)10/h1-2H,(H,6,7)(H,9,10)

InChIKey

WLJIPMNJIBKQON-UHFFFAOYSA-N

Compound name

4-formyl-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 140.02219 Da
Monoisotopic Mass: -0.5
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]+	141.02947	124.5
[M+Na]+	163.01141	133.7
[M-H]-	139.01491	123.4
[M+NH4]+	158.05601	143.7
[M+K]+	178.98535	131.9
[M+H-H2O]+	123.01945	118.4
[M+HCOO]-	185.02039	145.5
[M+CH3COO]-	199.03604	165.8
[M+Na-2H]-	160.99686	129.5
[M]+	140.02164	123.5
[M]-	140.02274	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe