CID 21698437

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

Structural Information

Molecular Formula

C₅H₄ClF₂NO

SMILES

C1=C(ON=C1C(F)F)CCl

InChI

InChI=1S/C5H4ClF2NO/c6-2-3-1-4(5(7)8)9-10-3/h1,5H,2H2

InChIKey

UWTDBUGFKAPQRI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 166.99495 Da
Monoisotopic Mass: 1.4
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]+	168.00223	125.4
[M+Na]+	189.98417	135.9
[M-H]-	165.98767	125.9
[M+NH4]+	185.02877	146.0
[M+K]+	205.95811	134.1
[M+H-H2O]+	149.99221	118.6
[M+HCOO]-	211.99315	142.2
[M+CH3COO]-	226.00880	175.3
[M+Na-2H]-	187.96962	130.7
[M]+	166.99440	126.3
[M]-	166.99550	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe