CID 56850537

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

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

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

InChI

InChI=1S/C6H7BrN2O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,1-2H3

InChIKey

FCRCTHGEYAIIIU-UHFFFAOYSA-N

Compound name

methyl 5-bromo-1-methylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 217.96909 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]+	218.97637	141.5
[M+Na]+	240.95831	143.6
[M+NH4]+	236.00291	144.9
[M+K]+	256.93225	146.4
[M-H]-	216.96181	139.6
[M+Na-2H]-	238.94376	142.8
[M]+	217.96854	139.8
[M]-	217.96964	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe