CID 979521

Ethyl 6-bromo-5-[(2,2-dimethylpropanoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C17H19BrO5
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(=O)C(C)(C)C)Br)C
InChI
InChI=1S/C17H19BrO5/c1-6-21-15(19)14-9(2)22-12-8-11(18)13(7-10(12)14)23-16(20)17(3,4)5/h7-8H,6H2,1-5H3
InChIKey
FURGOVFGFKNQCU-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-(2,2-dimethylpropanoyloxy)-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

382.0416 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.048876 182.4
[M+Na]+ 405.030818 195.0
[M-H]- 381.034324 191.0
[M+NH4]+ 400.075423 200.4
[M+K]+ 421.004758 186.1
[M+H-H2O]+ 365.038860 182.7
[M+HCOO]- 427.039801 200.6
[M+CH3COO]- 441.055451 214.3
[M+Na-2H]- 403.016266 185.7
[M]+ 382.04105142 209.8
[M]- 382.04214858 209.8
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.