CID 808119

23589-02-8

Structural Information

Molecular Formula

C₁₃H₁₁ClO₃

SMILES

C1=CC(=CC=C1C2=CC=C(O2)CCC(=O)O)Cl

InChI

InChI=1S/C13H11ClO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)

InChIKey

FIXOHABRIXQDMY-UHFFFAOYSA-N

Compound name

3-[5-(4-chlorophenyl)furan-2-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 250.03967 Da
Monoisotopic Mass: 3.1
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]+	251.04695	152.6
[M+Na]+	273.02889	166.4
[M+NH4]+	268.07349	160.8
[M+K]+	289.00283	161.6
[M-H]-	249.03239	156.7
[M+Na-2H]-	271.01434	159.4
[M]+	250.03912	156.0
[M]-	250.04022	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe