CID 170901531

493019-56-0

Structural Information

Molecular Formula

C₅H₃BrF₃NO

SMILES

C1=C(C(=NO1)C(F)(F)F)CBr

InChI

InChI=1S/C5H3BrF3NO/c6-1-3-2-11-10-4(3)5(7,8)9/h2H,1H2

InChIKey

UUQPRFQJRNBGLD-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-3-(trifluoromethyl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.93501 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]+	229.94229	139.0
[M+Na]+	251.92423	152.8
[M-H]-	227.92773	141.5
[M+NH4]+	246.96883	160.1
[M+K]+	267.89817	143.4
[M+H-H2O]+	211.93227	137.3
[M+HCOO]-	273.93321	156.7
[M+CH3COO]-	287.94886	183.6
[M+Na-2H]-	249.90968	146.6
[M]+	228.93446	155.5
[M]-	228.93556	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.