CID 6447043

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

Structural Information

Molecular Formula
C18H14O5
SMILES
C1=CC=C(C(=C1)/C=C/2\C(=O)C3=CC=CC=C3O2)OCCC(=O)O
InChI
InChI=1S/C18H14O5/c19-17(20)9-10-22-14-7-3-1-5-12(14)11-16-18(21)13-6-2-4-8-15(13)23-16/h1-8,11H,9-10H2,(H,19,20)/b16-11+
InChIKey
XOGRTKMOVXXHSD-LFIBNONCSA-N
Compound name
3-[2-[(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 169.0
[M+Na]+ 333.07336 176.7
[M-H]- 309.07686 176.2
[M+NH4]+ 328.11796 184.3
[M+K]+ 349.04730 173.5
[M+H-H2O]+ 293.08140 162.2
[M+HCOO]- 355.08234 189.3
[M+CH3COO]- 369.09799 201.4
[M+Na-2H]- 331.05881 171.8
[M]+ 310.08359 172.0
[M]- 310.08469 172.0
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.