CID 104639

53911-68-5

Structural Information

Molecular Formula

C₁₁H₉ClO₃

SMILES

C1C(CC(=O)OC1=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2

InChIKey

OCZRLOJECISNAO-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)oxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 224.02402 Da
Monoisotopic Mass: 1.9
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]+	225.03130	143.4
[M+Na]+	247.01324	158.2
[M+NH4]+	242.05784	152.3
[M+K]+	262.98718	151.3
[M-H]-	223.01674	148.6
[M+Na-2H]-	244.99869	150.7
[M]+	224.02347	147.3
[M]-	224.02457	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe