CID 98458621

Methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C13H12O5
SMILES
COC(=O)C(=O)CC(=O)C1=CC2=C(C=C1)OCC2
InChI
InChI=1S/C13H12O5/c1-17-13(16)11(15)7-10(14)8-2-3-12-9(6-8)4-5-18-12/h2-3,6H,4-5,7H2,1H3
InChIKey
ACFHBTPAEJBXTK-UHFFFAOYSA-N
Compound name
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 152.7
[M+Na]+ 271.05769 162.2
[M+NH4]+ 266.10229 159.0
[M+K]+ 287.03163 160.6
[M-H]- 247.06119 153.4
[M+Na-2H]- 269.04314 154.8
[M]+ 248.06792 153.8
[M]- 248.06902 153.8
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.