CID 487994

Chembl92064

Structural Information

Molecular Formula
C18H12Cl2O4
SMILES
C1=CC(=CC(=C1)Cl)C2=CC(OC2=O)COC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H12Cl2O4/c19-13-6-4-11(5-7-13)17(21)23-10-15-9-16(18(22)24-15)12-2-1-3-14(20)8-12/h1-9,15H,10H2
InChIKey
ZCXRLERTCRRLBL-UHFFFAOYSA-N
Compound name
[4-(3-chlorophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.01126 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.01854 180.6
[M+Na]+ 385.00048 190.7
[M-H]- 361.00398 191.0
[M+NH4]+ 380.04508 195.0
[M+K]+ 400.97442 185.5
[M+H-H2O]+ 345.00852 174.1
[M+HCOO]- 407.00946 193.8
[M+CH3COO]- 421.02511 209.6
[M+Na-2H]- 382.98593 180.7
[M]+ 362.01071 187.3
[M]- 362.01181 187.3
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.