CID 59238747

4-bromo-1-(bromodifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₄H₂Br₂F₂N₂

SMILES

C1=C(C=NN1C(F)(F)Br)Br

InChI

InChI=1S/C4H2Br2F2N2/c5-3-1-9-10(2-3)4(6,7)8/h1-2H

InChIKey

ADSBPQWZGFOPAT-UHFFFAOYSA-N

Compound name

4-bromo-1-[bromo(difluoro)methyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 273.8553 Da
Monoisotopic Mass: 2.5
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]+	274.86258	137.1
[M+Na]+	296.84452	150.3
[M-H]-	272.84802	140.6
[M+NH4]+	291.88912	156.8
[M+K]+	312.81846	135.4
[M+H-H2O]+	256.85256	144.3
[M+HCOO]-	318.85350	151.2
[M+CH3COO]-	332.86915	198.0
[M+Na-2H]-	294.82997	144.8
[M]+	273.85475	169.1
[M]-	273.85585	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe