CID 487995

Chembl327873

Structural Information

Molecular Formula

C₁₃H₁₁ClO₄

SMILES

CC(=O)OCC1C=C(C(=O)O1)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C13H11ClO4/c1-8(15)17-7-11-6-12(13(16)18-11)9-3-2-4-10(14)5-9/h2-6,11H,7H2,1H3

InChIKey

ZMSFFHIODSVEFF-UHFFFAOYSA-N

Compound name

[4-(3-chlorophenyl)-5-oxo-2H-furan-2-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 266.03458 Da
Monoisotopic Mass: 2.4
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]+	267.04186	155.6
[M+Na]+	289.02380	165.4
[M-H]-	265.02730	163.6
[M+NH4]+	284.06840	173.7
[M+K]+	304.99774	162.7
[M+H-H2O]+	249.03184	150.3
[M+HCOO]-	311.03278	174.4
[M+CH3COO]-	325.04843	193.2
[M+Na-2H]-	287.00925	158.0
[M]+	266.03403	161.3
[M]-	266.03513	161.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.