CID 52228

73698-60-9

Structural Information

Molecular Formula
C15H16O5
SMILES
CC1=C(OC2=C1C=CC(=C2OC)C(=O)CCC(=O)O)C
InChI
InChI=1S/C15H16O5/c1-8-9(2)20-15-10(8)4-5-11(14(15)19-3)12(16)6-7-13(17)18/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKey
OCYZTCBEFKJCOA-UHFFFAOYSA-N
Compound name
4-(7-methoxy-2,3-dimethyl-1-benzofuran-6-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09976 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 159.8
[M+Na]+ 299.088978 169.8
[M-H]- 275.092484 164.9
[M+NH4]+ 294.133583 177.5
[M+K]+ 315.062918 168.5
[M+H-H2O]+ 259.097020 154.6
[M+HCOO]- 321.097961 181.3
[M+CH3COO]- 335.113611 199.3
[M+Na-2H]- 297.074426 162.0
[M]+ 276.09921142 167.7
[M]- 276.10030858 167.7
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.