CID 59679572

5-bromo-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

CN1C(=C(C=N1)C(=O)O)Br

InChI

InChI=1S/C5H5BrN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)

InChIKey

NEWNBNRLTJOGAQ-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 203.95345 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]+	204.96073	138.1
[M+Na]+	226.94267	139.8
[M+NH4]+	221.98727	141.3
[M+K]+	242.91661	143.2
[M-H]-	202.94617	135.7
[M+Na-2H]-	224.92812	139.1
[M]+	203.95290	136.1
[M]-	203.95400	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe