CID 131358067

3-bromo-1-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₄H₂BrF₃N₂

SMILES

C1=CN(N=C1Br)C(F)(F)F

InChI

InChI=1S/C4H2BrF3N2/c5-3-1-2-10(9-3)4(6,7)8/h1-2H

InChIKey

IVJXBORLXJBYLF-UHFFFAOYSA-N

Compound name

3-bromo-1-(trifluoromethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.93535 Da
Monoisotopic Mass: 2.4
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]+	214.94263	148.7
[M+Na]+	236.92457	149.2
[M+NH4]+	231.96917	151.0
[M+K]+	252.89851	150.9
[M-H]-	212.92807	143.6
[M+Na-2H]-	234.91002	149.0
[M]+	213.93480	145.9
[M]-	213.93590	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.