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 159.4
[M-H]- 247.06119 157.7
[M+NH4]+ 266.10229 171.0
[M+K]+ 287.03163 159.5
[M+H-H2O]+ 231.06573 147.2
[M+HCOO]- 293.06667 172.9
[M+CH3COO]- 307.08232 192.1
[M+Na-2H]- 269.04314 155.4
[M]+ 248.06792 156.3
[M]- 248.06902 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.