CID 52234

Sodium 7-methoxy-gamma-oxo-4-benzofuranbutyrate

Structural Information

Molecular Formula
C13H12O5
SMILES
COC1=C2C(=C(C=C1)C(=O)CCC(=O)O)C=CO2
InChI
InChI=1S/C13H12O5/c1-17-11-4-2-8(9-6-7-18-13(9)11)10(14)3-5-12(15)16/h2,4,6-7H,3,5H2,1H3,(H,15,16)
InChIKey
VADZEJRTCBASBZ-UHFFFAOYSA-N
Compound name
4-(7-methoxy-1-benzofuran-4-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]+ 249.075746 151.4
[M+Na]+ 271.057688 160.5
[M-H]- 247.061194 156.1
[M+NH4]+ 266.102293 169.6
[M+K]+ 287.031628 159.5
[M+H-H2O]+ 231.065730 146.0
[M+HCOO]- 293.066671 173.7
[M+CH3COO]- 307.082321 190.7
[M+Na-2H]- 269.043136 156.0
[M]+ 248.06792142 157.8
[M]- 248.06901858 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.