CID 52224

73698-58-5

Structural Information

Molecular Formula
C13H14O5
SMILES
COC1=C2C(=C(C=C1)C(=O)CCC(=O)O)CCO2
InChI
InChI=1S/C13H14O5/c1-17-11-4-2-8(9-6-7-18-13(9)11)10(14)3-5-12(15)16/h2,4H,3,5-7H2,1H3,(H,15,16)
InChIKey
XVOCWPBJAHUCGH-UHFFFAOYSA-N
Compound name
4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 153.6
[M+Na]+ 273.07334 160.7
[M-H]- 249.07684 157.4
[M+NH4]+ 268.11794 171.5
[M+K]+ 289.04728 159.9
[M+H-H2O]+ 233.08138 148.3
[M+HCOO]- 295.08232 173.0
[M+CH3COO]- 309.09797 191.4
[M+Na-2H]- 271.05879 156.4
[M]+ 250.08357 157.1
[M]- 250.08467 157.1
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.