CID 3817282

2-{[3-(ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]oxy}propanoic acid

Structural Information

Molecular Formula
C15H16O6
SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC(C)C(=O)O)C
InChI
InChI=1S/C15H16O6/c1-4-19-15(18)13-8(2)21-12-6-5-10(7-11(12)13)20-9(3)14(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)
InChIKey
NIOSIBPWCOGLJI-UHFFFAOYSA-N
Compound name
2-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0947 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.101976 163.4
[M+Na]+ 315.083918 172.0
[M-H]- 291.087424 168.1
[M+NH4]+ 310.128523 179.9
[M+K]+ 331.057858 171.9
[M+H-H2O]+ 275.091960 157.8
[M+HCOO]- 337.092901 184.1
[M+CH3COO]- 351.108551 200.5
[M+Na-2H]- 313.069366 165.2
[M]+ 292.09415142 171.6
[M]- 292.09524858 171.6
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.