CID 979602

Methyl 5-[2-(benzyloxy)-2-oxoethoxy]-6-bromo-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C20H17BrO6
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)OCC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C20H17BrO6/c1-12-19(20(23)24-2)14-8-17(15(21)9-16(14)27-12)25-11-18(22)26-10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKey
WRXYZAQNPOFMBV-UHFFFAOYSA-N
Compound name
methyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.02084 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.02812 193.8
[M+Na]+ 455.01006 205.1
[M-H]- 431.01356 205.0
[M+NH4]+ 450.05466 208.8
[M+K]+ 470.98400 196.4
[M+H-H2O]+ 415.01810 192.2
[M+HCOO]- 477.01904 213.8
[M+CH3COO]- 491.03469 221.0
[M+Na-2H]- 452.99551 196.3
[M]+ 432.02029 221.4
[M]- 432.02139 221.4
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.