CID 50986551

1199-49-1

Structural Information

Molecular Formula

C₆H₇Cl₃N₂O

SMILES

CC(C)C1=NOC(=N1)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H7Cl3N2O/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3

InChIKey

NLZBSAZGBAZSOS-UHFFFAOYSA-N

Compound name

3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 227.9624 Da
Monoisotopic Mass: 3.0
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]+	228.96968	144.1
[M+Na]+	250.95162	154.2
[M-H]-	226.95512	144.1
[M+NH4]+	245.99622	161.2
[M+K]+	266.92556	151.1
[M+H-H2O]+	210.95966	138.7
[M+HCOO]-	272.96060	148.7
[M+CH3COO]-	286.97625	185.7
[M+Na-2H]-	248.93707	148.2
[M]+	227.96185	147.6
[M]-	227.96295	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe