CID 131599399

3-(chloromethyl)-5-(trifluoromethyl)-1,2-oxazole

Structural Information

Molecular Formula

C₅H₃ClF₃NO

SMILES

C1=C(ON=C1CCl)C(F)(F)F

InChI

InChI=1S/C5H3ClF3NO/c6-2-3-1-4(11-10-3)5(7,8)9/h1H,2H2

InChIKey

ITYKRFFFXOSWAI-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-5-(trifluoromethyl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.98552 Da
Monoisotopic Mass: 1.7
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]+	185.992796	127.7
[M+Na]+	207.974738	139.0
[M-H]-	183.978244	127.2
[M+NH4]+	203.019343	147.8
[M+K]+	223.948678	136.8
[M+H-H2O]+	167.982780	120.6
[M+HCOO]-	229.983721	142.9
[M+CH3COO]-	243.999371	176.9
[M+Na-2H]-	205.960186	134.4
[M]+	184.98497142	127.4
[M]-	184.98606858	127.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.