CID 75525002

Ethyl 4-amino-3-bromo-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula

C₆H₈BrN₃O₂

SMILES

CCOC(=O)C1=NNC(=C1N)Br

InChI

InChI=1S/C6H8BrN3O2/c1-2-12-6(11)4-3(8)5(7)10-9-4/h2,8H2,1H3,(H,9,10)

InChIKey

ILCPMHDLWQWUDN-UHFFFAOYSA-N

Compound name

ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 232.98 Da
Monoisotopic Mass: 1.7
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]+	233.98728	147.3
[M+Na]+	255.96922	147.5
[M+NH4]+	251.01382	149.8
[M+K]+	271.94316	151.1
[M-H]-	231.97272	144.9
[M+Na-2H]-	253.95467	147.3
[M]+	232.97945	145.0
[M]-	232.98055	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe