CID 71463783

Methyl 5-bromo-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

COC(=O)C1=NNC(=C1)Br

InChI

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

InChIKey

RLDJSZKPUPTTNO-UHFFFAOYSA-N

Compound name

methyl 5-bromo-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 203.95345 Da
Monoisotopic Mass: 1.4
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]+	204.96073	132.2
[M+Na]+	226.94267	145.0
[M-H]-	202.94617	135.3
[M+NH4]+	221.98727	153.5
[M+K]+	242.91661	135.0
[M+H-H2O]+	186.95071	131.9
[M+HCOO]-	248.95165	152.1
[M+CH3COO]-	262.96730	177.5
[M+Na-2H]-	224.92812	138.9
[M]+	203.95290	150.9
[M]-	203.95400	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe