CID 19539

3-phenoxybenzoic acid

Structural Information

Molecular Formula

C₁₃H₁₀O₃

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

InChIKey

NXTDJHZGHOFSQG-UHFFFAOYSA-N

Compound name

3-phenoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 306
References: 2081
Patents: 214.06299 Da
Monoisotopic Mass: 3.9
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]+	215.07027	144.2
[M+Na]+	237.05221	151.7
[M-H]-	213.05571	149.9
[M+NH4]+	232.09681	161.7
[M+K]+	253.02615	148.7
[M+H-H2O]+	197.06025	137.3
[M+HCOO]-	259.06119	167.3
[M+CH3COO]-	273.07684	183.7
[M+Na-2H]-	235.03766	150.5
[M]+	214.06244	144.5
[M]-	214.06354	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe