CID 589702

4-chloro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₄H₃ClN₂O₂

SMILES

C1=NNC(=C1Cl)C(=O)O

InChI

InChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)

InChIKey

ZOLUACWHRMUETA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
Patents: 145.98831 Da
Monoisotopic Mass: 0.7
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]+	146.99559	124.1
[M+Na]+	168.97753	135.3
[M+NH4]+	164.02213	131.1
[M+K]+	184.95147	132.9
[M-H]-	144.98103	122.5
[M+Na-2H]-	166.96298	128.5
[M]+	145.98776	125.1
[M]-	145.98886	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe