CID 510788

Benzenebutanoic acid, 3-(2-benzofuranylmethyl)-5-methoxy-a,g-dioxo-

Structural Information

Molecular Formula
C20H16O6
SMILES
COC1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC3=CC=CC=C3O2
InChI
InChI=1S/C20H16O6/c1-25-15-7-12(6-14(10-15)17(21)11-18(22)20(23)24)8-16-9-13-4-2-3-5-19(13)26-16/h2-7,9-10H,8,11H2,1H3,(H,23,24)
InChIKey
JDRQZEKJIVHFNR-UHFFFAOYSA-N
Compound name
4-[3-(1-benzofuran-2-ylmethyl)-5-methoxyphenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0947 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 179.7
[M+Na]+ 375.08392 187.4
[M-H]- 351.08742 187.4
[M+NH4]+ 370.12852 192.9
[M+K]+ 391.05786 185.5
[M+H-H2O]+ 335.09196 172.5
[M+HCOO]- 397.09290 200.2
[M+CH3COO]- 411.10855 211.4
[M+Na-2H]- 373.06937 181.0
[M]+ 352.09415 186.4
[M]- 352.09525 186.4
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.