CID 1242246

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

Structural Information

Molecular Formula

C₄H₃BrN₂O₂

SMILES

C1=NNC(=C1Br)C(=O)O

InChI

InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)

InChIKey

QISOBCMNUJQOJU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15164
Patents: 189.93779 Da
Monoisotopic Mass: 0.8
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]+	190.94507	135.0
[M+Na]+	212.92701	136.1
[M+NH4]+	207.97161	138.0
[M+K]+	228.90095	139.8
[M-H]-	188.93051	132.2
[M+Na-2H]-	210.91246	135.9
[M]+	189.93724	132.8
[M]-	189.93834	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe