CID 52226

73698-59-6

Structural Information

Molecular Formula
C15H16O5
SMILES
CC1=C(OC2=C(C=CC(=C12)C(=O)CCC(=O)O)OC)C
InChI
InChI=1S/C15H16O5/c1-8-9(2)20-15-12(19-3)6-4-10(14(8)15)11(16)5-7-13(17)18/h4,6H,5,7H2,1-3H3,(H,17,18)
InChIKey
RPMGWVLPUWNXTH-UHFFFAOYSA-N
Compound name
4-(7-methoxy-2,3-dimethyl-1-benzofuran-4-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]+ 277.10704 159.8
[M+Na]+ 299.08898 169.8
[M-H]- 275.09248 164.9
[M+NH4]+ 294.13358 177.5
[M+K]+ 315.06292 168.5
[M+H-H2O]+ 259.09702 154.6
[M+HCOO]- 321.09796 181.3
[M+CH3COO]- 335.11361 199.3
[M+Na-2H]- 297.07443 162.0
[M]+ 276.09921 167.7
[M]- 276.10031 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.