CID 137699011

2006920-94-9

Structural Information

Molecular Formula

C₅H₄ClF₂NO

SMILES

C1=NC(=C(O1)C(F)F)CCl

InChI

InChI=1S/C5H4ClF2NO/c6-1-3-4(5(7)8)10-2-9-3/h2,5H,1H2

InChIKey

RJWMMMOVJGEOEZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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

literature stripe

Patent stripe

No patent data available for this compound.