CID 3059738

77143-67-0

Structural Information

Molecular Formula

C₁₆H₁₂O₄

SMILES

C1=CC=C(C=C1)C2C3=C(C=CC(=C3)CC(=O)O)OC2=O

InChI

InChI=1S/C16H12O4/c17-14(18)9-10-6-7-13-12(8-10)15(16(19)20-13)11-4-2-1-3-5-11/h1-8,15H,9H2,(H,17,18)

InChIKey

WOFXIHMHNYXRSI-UHFFFAOYSA-N

Compound name

2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 268.07355 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.080826	157.7
[M+Na]+	291.062768	166.2
[M-H]-	267.066274	165.2
[M+NH4]+	286.107373	174.9
[M+K]+	307.036708	163.3
[M+H-H2O]+	251.070810	151.4
[M+HCOO]-	313.071751	178.4
[M+CH3COO]-	327.087401	194.5
[M+Na-2H]-	289.048216	161.4
[M]+	268.07300142	159.3
[M]-	268.07409858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe