CID 3998064

1h-pyrazole-3,4-dicarboxylic acid

Structural Information

Molecular Formula

C₅H₄N₂O₄

SMILES

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

InChI

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

InChIKey

IKTPUTARUKSCDG-UHFFFAOYSA-N

Compound name

1H-pyrazole-4,5-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 756
Patents: 156.0171 Da
Monoisotopic Mass: -0.4
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]+	157.02438	129.9
[M+Na]+	179.00632	138.2
[M+NH4]+	174.05092	134.5
[M+K]+	194.98026	138.6
[M-H]-	155.00982	126.1
[M+Na-2H]-	176.99177	131.8
[M]+	156.01655	129.3
[M]-	156.01765	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe