CID 10442445

723286-98-4

Structural Information

Molecular Formula

C₄H₂ClF₃N₂O

SMILES

C(C1=NN=C(O1)C(F)(F)F)Cl

InChI

InChI=1S/C4H2ClF3N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2

InChIKey

GPXSXZGMVOSWMN-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
Patents: 185.98077 Da
Monoisotopic Mass: 1.1
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]+	186.98805	127.2
[M+Na]+	208.96999	138.8
[M-H]-	184.97349	125.3
[M+NH4]+	204.01459	145.8
[M+K]+	224.94393	136.8
[M+H-H2O]+	168.97803	119.0
[M+HCOO]-	230.97897	141.2
[M+CH3COO]-	244.99462	176.6
[M+Na-2H]-	206.95544	134.2
[M]+	185.98022	126.9
[M]-	185.98132	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe