CID 129802468

4-ethynyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₄N₂O₂

SMILES

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

InChI

InChI=1S/C6H4N2O2/c1-2-4-3-7-8-5(4)6(9)10/h1,3H,(H,7,8)(H,9,10)

InChIKey

KWMUZYMGTHUPLI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 136.02728 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]+	137.03456	126.9
[M+Na]+	159.01650	137.0
[M+NH4]+	154.06110	129.8
[M+K]+	174.99044	131.8
[M-H]-	135.02000	117.4
[M+Na-2H]-	157.00195	128.1
[M]+	136.02673	124.4
[M]-	136.02783	124.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.