CID 487992

Chembl328522

Structural Information

Molecular Formula
C13H10Cl2O4
SMILES
CC(=O)OCC1C=C(C(=O)O1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H10Cl2O4/c1-7(16)18-6-9-5-10(13(17)19-9)8-2-3-11(14)12(15)4-8/h2-5,9H,6H2,1H3
InChIKey
OYRKZFZGGKPXGO-UHFFFAOYSA-N
Compound name
[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

299.9956 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.00288 162.0
[M+Na]+ 322.98482 172.9
[M-H]- 298.98832 169.6
[M+NH4]+ 318.02942 179.4
[M+K]+ 338.95876 168.9
[M+H-H2O]+ 282.99286 157.5
[M+HCOO]- 344.99380 175.6
[M+CH3COO]- 359.00945 198.9
[M+Na-2H]- 320.97027 162.9
[M]+ 299.99505 169.1
[M]- 299.99615 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.