CID 487991

Chembl430896

Structural Information

Molecular Formula
C18H11Cl3O4
SMILES
C1=CC(=CC=C1C(=O)OCC2C=C(C(=O)O2)C3=CC(=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C18H11Cl3O4/c19-12-4-1-10(2-5-12)17(22)24-9-13-8-14(18(23)25-13)11-3-6-15(20)16(21)7-11/h1-8,13H,9H2
InChIKey
OMIFRORVNBZBMG-UHFFFAOYSA-N
Compound name
[4-(3,4-dichlorophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.9723 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.97958 186.7
[M+Na]+ 418.96152 197.5
[M-H]- 394.96502 196.0
[M+NH4]+ 414.00612 200.1
[M+K]+ 434.93546 191.8
[M+H-H2O]+ 378.96956 180.8
[M+HCOO]- 440.97050 194.4
[M+CH3COO]- 454.98615 215.3
[M+Na-2H]- 416.94697 185.1
[M]+ 395.97175 194.1
[M]- 395.97285 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.