CID 458240

2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₅H₁₀O₄

SMILES

C1=CC=C2C(=C1)C(OC2=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C15H10O4/c16-14(17)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(18)19-13/h1-8,13H,(H,16,17)

InChIKey

UBTNYTYIXDTYQT-UHFFFAOYSA-N

Compound name

2-(3-oxo-1H-2-benzofuran-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.0579 Da
Monoisotopic Mass: 2.2
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]+	255.065176	152.9
[M+Na]+	277.047118	161.9
[M-H]-	253.050624	160.7
[M+NH4]+	272.091723	170.7
[M+K]+	293.021058	159.2
[M+H-H2O]+	237.055160	146.9
[M+HCOO]-	299.056101	173.9
[M+CH3COO]-	313.071751	191.6
[M+Na-2H]-	275.032566	157.2
[M]+	254.05735142	154.2
[M]-	254.05844858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe