CID 125454101

3-(bromodifluoromethyl)-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₅H₅BrF₂N₂

SMILES

CN1C=CC(=N1)C(F)(F)Br

InChI

InChI=1S/C5H5BrF2N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3

InChIKey

RMFNCXQJNQULBS-UHFFFAOYSA-N

Compound name

3-[bromo(difluoro)methyl]-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.96042 Da
Monoisotopic Mass: 1.6
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]+	210.967696	135.0
[M+Na]+	232.949638	148.9
[M-H]-	208.953144	137.0
[M+NH4]+	227.994243	157.0
[M+K]+	248.923578	138.5
[M+H-H2O]+	192.957680	133.6
[M+HCOO]-	254.958621	153.2
[M+CH3COO]-	268.974271	182.4
[M+Na-2H]-	230.935086	142.6
[M]+	209.95987142	151.5
[M]-	209.96096858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.