CID 6447044

3-(3-((3-oxo-2(3h)-benzofuranylidene)methyl)phenoxy)propanoic acid

Structural Information

Molecular Formula
C18H14O5
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\C3=CC(=CC=C3)OCCC(=O)O)/O2
InChI
InChI=1S/C18H14O5/c19-17(20)8-9-22-13-5-3-4-12(10-13)11-16-18(21)14-6-1-2-7-15(14)23-16/h1-7,10-11H,8-9H2,(H,19,20)/b16-11+
InChIKey
QQUQNQBOPOYPKD-LFIBNONCSA-N
Compound name
3-[3-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 169.8
[M+Na]+ 333.07336 182.3
[M+NH4]+ 328.11796 176.5
[M+K]+ 349.04730 178.1
[M-H]- 309.07686 173.4
[M+Na-2H]- 331.05881 174.4
[M]+ 310.08359 172.4
[M]- 310.08469 172.4
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.