CID 86222684

5-nitro-3-pyrazolecarboxylic acid

Structural Information

Molecular Formula

C₄H₃N₃O₄

SMILES

C1=C(NN=C1C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)

InChIKey

HKYHBMLIEAMWRO-UHFFFAOYSA-N

Compound name

5-nitro-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1149
Patents: 157.01236 Da
Monoisotopic Mass: 0.2
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]+	158.01964	126.1
[M+Na]+	180.00158	136.0
[M+NH4]+	175.04618	131.6
[M+K]+	195.97552	138.2
[M-H]-	156.00508	124.9
[M+Na-2H]-	177.98703	129.3
[M]+	157.01181	126.5
[M]-	157.01291	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe