CID 57736391

861135-78-6

Structural Information

Molecular Formula

C₆H₆ClF₂NO

SMILES

CC(C1=CC(=NO1)CCl)(F)F

InChI

InChI=1S/C6H6ClF2NO/c1-6(8,9)5-2-4(3-7)10-11-5/h2H,3H2,1H3

InChIKey

ZQDLNJRVGKXAES-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 181.0106 Da
Monoisotopic Mass: 1.6
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]+	182.01788	130.3
[M+Na]+	203.99982	141.1
[M-H]-	180.00332	131.0
[M+NH4]+	199.04442	150.6
[M+K]+	219.97376	139.0
[M+H-H2O]+	164.00786	123.9
[M+HCOO]-	226.00880	146.2
[M+CH3COO]-	240.02445	177.8
[M+Na-2H]-	201.98527	137.0
[M]+	181.01005	131.7
[M]-	181.01115	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe