CID 52236

Sodium 7-methoxy-gamma-oxo-5-benzofuranbutyrate

Structural Information

Molecular Formula
C13H12O5
SMILES
COC1=C2C(=CC(=C1)C(=O)CCC(=O)O)C=CO2
InChI
InChI=1S/C13H12O5/c1-17-11-7-9(10(14)2-3-12(15)16)6-8-4-5-18-13(8)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKey
JAEHSDOMGBEACP-UHFFFAOYSA-N
Compound name
4-(7-methoxy-1-benzofuran-5-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 151.4
[M+Na]+ 271.05769 160.5
[M-H]- 247.06119 156.1
[M+NH4]+ 266.10229 169.6
[M+K]+ 287.03163 159.5
[M+H-H2O]+ 231.06573 146.0
[M+HCOO]- 293.06667 173.7
[M+CH3COO]- 307.08232 190.7
[M+Na-2H]- 269.04314 156.0
[M]+ 248.06792 157.8
[M]- 248.06902 157.8
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.