CID 7147398

19968-17-3

Structural Information

Molecular Formula

C₄H₂BrF₃N₂

SMILES

C1=NNC(=C1Br)C(F)(F)F

InChI

InChI=1S/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)

InChIKey

JTHNMRUVJDWVMJ-UHFFFAOYSA-N

Compound name

4-bromo-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 220
Patents: 213.93535 Da
Monoisotopic Mass: 1.8
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	135.0
[M+Na]+	236.92457	148.8
[M-H]-	212.92807	134.5
[M+NH4]+	231.96917	156.0
[M+K]+	252.89851	137.3
[M+H-H2O]+	196.93261	132.9
[M+HCOO]-	258.93355	151.0
[M+CH3COO]-	272.94920	179.0
[M+Na-2H]-	234.91002	141.8
[M]+	213.93480	148.0
[M]-	213.93590	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe