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]+ 249.075746 152.7
[M+Na]+ 271.057688 159.4
[M-H]- 247.061194 157.7
[M+NH4]+ 266.102293 171.0
[M+K]+ 287.031628 159.5
[M+H-H2O]+ 231.065730 147.2
[M+HCOO]- 293.066671 172.9
[M+CH3COO]- 307.082321 192.1
[M+Na-2H]- 269.043136 155.4
[M]+ 248.06792142 156.3
[M]- 248.06901858 156.3
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.