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]+ 279.08632 158.4
[M+Na]+ 301.06826 167.8
[M-H]- 277.07176 163.3
[M+NH4]+ 296.11286 175.6
[M+K]+ 317.04220 167.4
[M+H-H2O]+ 261.07630 152.9
[M+HCOO]- 323.07724 180.5
[M+CH3COO]- 337.09289 196.5
[M+Na-2H]- 299.05371 162.0
[M]+ 278.07849 167.0
[M]- 278.07959 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.