CID 506554

4-(4-chlorophenyl)-2-ethyl-2h-furan-5-one

Structural Information

Molecular Formula

C₁₂H₁₁ClO₂

SMILES

CCC1C=C(C(=O)O1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H11ClO2/c1-2-10-7-11(12(14)15-10)8-3-5-9(13)6-4-8/h3-7,10H,2H2,1H3

InChIKey

NLIIQAUZLAIBBO-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-2-ethyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 222.04475 Da
Monoisotopic Mass: 3.4
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]+	223.052026	146.2
[M+Na]+	245.033968	156.6
[M-H]-	221.037474	154.1
[M+NH4]+	240.078573	166.4
[M+K]+	261.007908	153.0
[M+H-H2O]+	205.042010	141.1
[M+HCOO]-	267.042951	165.7
[M+CH3COO]-	281.058601	186.6
[M+Na-2H]-	243.019416	150.1
[M]+	222.04420142	149.9
[M]-	222.04529858	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.