CID 303160

5895-35-2

Structural Information

Molecular Formula

C₄H₃Cl₃O₂

SMILES

C1C(OC1=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C4H3Cl3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2

InChIKey

CPNBMBBRKINRNE-UHFFFAOYSA-N

Compound name

4-(trichloromethyl)oxetan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 187.91986 Da
Monoisotopic Mass: 1.7
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]+	188.92714	119.0
[M+Na]+	210.90908	128.5
[M-H]-	186.91258	121.8
[M+NH4]+	205.95368	132.9
[M+K]+	226.88302	128.1
[M+H-H2O]+	170.91712	113.1
[M+HCOO]-	232.91806	125.7
[M+CH3COO]-	246.93371	181.0
[M+Na-2H]-	208.89453	126.6
[M]+	187.91931	129.9
[M]-	187.92041	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe