CID 979366

Ethyl 6-bromo-5-(2-ethoxy-2-oxoethoxy)-2-phenyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C21H19BrO6
SMILES
CCOC(=O)COC1=C(C=C2C(=C1)C(=C(O2)C3=CC=CC=C3)C(=O)OCC)Br
InChI
InChI=1S/C21H19BrO6/c1-3-25-18(23)12-27-17-10-14-16(11-15(17)22)28-20(13-8-6-5-7-9-13)19(14)21(24)26-4-2/h5-11H,3-4,12H2,1-2H3
InChIKey
AATNJKOJQSMGHQ-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-(2-ethoxy-2-oxoethoxy)-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.0365 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.043776 198.6
[M+Na]+ 469.025718 209.4
[M-H]- 445.029224 209.5
[M+NH4]+ 464.070323 213.0
[M+K]+ 484.999658 200.5
[M+H-H2O]+ 429.033760 196.8
[M+HCOO]- 491.034701 218.2
[M+CH3COO]- 505.050351 223.7
[M+Na-2H]- 467.011166 200.5
[M]+ 446.03595142 226.4
[M]- 446.03704858 226.4
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.