CID 979477

Ethyl 6-bromo-5-(furan-2-carbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C22H15BrO6
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(=O)C3=CC=CO3)Br)C4=CC=CC=C4
InChI
InChI=1S/C22H15BrO6/c1-2-26-22(25)19-14-11-18(29-21(24)16-9-6-10-27-16)15(23)12-17(14)28-20(19)13-7-4-3-5-8-13/h3-12H,2H2,1H3
InChIKey
RSRXKOZBYGTLJF-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-(furan-2-carbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

454.0052 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01248 202.7
[M+Na]+ 476.99442 214.2
[M-H]- 452.99792 218.0
[M+NH4]+ 472.03902 217.0
[M+K]+ 492.96836 206.9
[M+H-H2O]+ 437.00246 202.5
[M+HCOO]- 499.00340 223.2
[M+CH3COO]- 513.01905 223.2
[M+Na-2H]- 474.97987 203.9
[M]+ 454.00465 229.7
[M]- 454.00575 229.7
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

patents stripe