CID 76559

3112-31-0

Structural Information

Molecular Formula

C₅H₄N₂O₄

SMILES

C1=C(NN=C1C(=O)O)C(=O)O

InChI

InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)

InChIKey

YDMVPJZBYSWOOP-UHFFFAOYSA-N

Compound name

1H-pyrazole-3,5-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 31
References: 2186
Patents: 156.0171 Da
Monoisotopic Mass: -0.1
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]+	157.024376	128.1
[M+Na]+	179.006318	136.4
[M-H]-	155.009824	125.7
[M+NH4]+	174.050923	145.7
[M+K]+	194.980258	134.7
[M+H-H2O]+	139.014360	122.1
[M+HCOO]-	201.015301	146.8
[M+CH3COO]-	215.030951	166.5
[M+Na-2H]-	176.991766	131.4
[M]+	156.01655142	126.0
[M]-	156.01764858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe