CID 137937824

3-bromo-4-(difluoromethyl)-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₅H₅BrF₂N₂

SMILES

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

InChI

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

InChIKey

GGXOTCZENFBRGK-UHFFFAOYSA-N

Compound name

3-bromo-4-(difluoromethyl)-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.96042 Da
Monoisotopic Mass: 1.9
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	133.5
[M+Na]+	232.949638	147.5
[M-H]-	208.953144	135.6
[M+NH4]+	227.994243	155.5
[M+K]+	248.923578	137.2
[M+H-H2O]+	192.957680	131.7
[M+HCOO]-	254.958621	152.2
[M+CH3COO]-	268.974271	183.9
[M+Na-2H]-	230.935086	138.7
[M]+	209.95987142	150.2
[M]-	209.96096858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.