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]+ 293.10198 163.4
[M+Na]+ 315.08392 172.0
[M-H]- 291.08742 168.1
[M+NH4]+ 310.12852 179.9
[M+K]+ 331.05786 171.9
[M+H-H2O]+ 275.09196 157.8
[M+HCOO]- 337.09290 184.1
[M+CH3COO]- 351.10855 200.5
[M+Na-2H]- 313.06937 165.2
[M]+ 292.09415 171.6
[M]- 292.09525 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.