CID 853744

Methyl 6-bromo-5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C13H13BrO4
SMILES
CCOC1=C(C=C2C(=C1)C(=C(O2)C)C(=O)OC)Br
InChI
InChI=1S/C13H13BrO4/c1-4-17-11-5-8-10(6-9(11)14)18-7(2)12(8)13(15)16-3/h5-6H,4H2,1-3H3
InChIKey
IMJVYFIMURAEKF-UHFFFAOYSA-N
Compound name
methyl 6-bromo-5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.99973 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.00701 161.7
[M+Na]+ 334.98895 175.9
[M-H]- 310.99245 170.6
[M+NH4]+ 330.03355 182.5
[M+K]+ 350.96289 166.8
[M+H-H2O]+ 294.99699 162.1
[M+HCOO]- 356.99793 183.4
[M+CH3COO]- 371.01358 201.9
[M+Na-2H]- 332.97440 167.1
[M]+ 311.99918 188.4
[M]- 312.00028 188.4
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.