CID 703283

308295-41-2

Structural Information

Molecular Formula
C14H13BrO5
SMILES
CCC(=O)OC1=C(C=C2C(=C1)C(=C(O2)C)C(=O)OC)Br
InChI
InChI=1S/C14H13BrO5/c1-4-12(16)20-11-5-8-10(6-9(11)15)19-7(2)13(8)14(17)18-3/h5-6H,4H2,1-3H3
InChIKey
CMHMPCHOKDRHKB-UHFFFAOYSA-N
Compound name
methyl 6-bromo-2-methyl-5-propanoyloxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.99463 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00191 167.8
[M+Na]+ 362.98385 181.2
[M-H]- 338.98735 176.6
[M+NH4]+ 358.02845 187.2
[M+K]+ 378.95779 172.5
[M+H-H2O]+ 322.99189 167.9
[M+HCOO]- 384.99283 188.5
[M+CH3COO]- 399.00848 206.2
[M+Na-2H]- 360.96930 171.7
[M]+ 339.99408 194.7
[M]- 339.99518 194.7
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

No patent data available for this compound.