CID 487997

Chembl90858

Structural Information

Molecular Formula
C18H12BrClO4
SMILES
C1=CC(=CC=C1C2=CC(OC2=O)COC(=O)C3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C18H12BrClO4/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-17(21)12-3-7-14(20)8-4-12/h1-9,15H,10H2
InChIKey
RDYCVAXXAQRZJA-UHFFFAOYSA-N
Compound name
[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.96075 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.96803 185.7
[M+Na]+ 428.94997 198.0
[M-H]- 404.95347 198.8
[M+NH4]+ 423.99457 201.7
[M+K]+ 444.92391 186.4
[M+H-H2O]+ 388.95801 185.1
[M+HCOO]- 450.95895 201.7
[M+CH3COO]- 464.97460 213.6
[M+Na-2H]- 426.93542 187.5
[M]+ 405.96020 209.2
[M]- 405.96130 209.2
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.