CID 3067814

2-benzofurancarboxylic acid, 4-(hydroperoxyacetyl)-3-methyl-, ethyl ester

Structural Information

Molecular Formula
C14H14O6
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)OCC(=O)O)C
InChI
InChI=1S/C14H14O6/c1-3-18-14(17)13-8(2)10-6-9(19-7-12(15)16)4-5-11(10)20-13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKey
BCNBJRKSJKTYRV-UHFFFAOYSA-N
Compound name
2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.07904 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.086316 158.4
[M+Na]+ 301.068258 167.8
[M-H]- 277.071764 163.3
[M+NH4]+ 296.112863 175.6
[M+K]+ 317.042198 167.4
[M+H-H2O]+ 261.076300 152.9
[M+HCOO]- 323.077241 180.5
[M+CH3COO]- 337.092891 196.5
[M+Na-2H]- 299.053706 162.0
[M]+ 278.07849142 167.0
[M]- 278.07958858 167.0
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.