CID 2771878

4428-36-8

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

C1=CC=C(C=C1)C(CC(=O)O)C2=CC=CO2

InChI

InChI=1S/C13H12O3/c14-13(15)9-11(12-7-4-8-16-12)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,14,15)

InChIKey

SURWKZCXLRGYFM-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 216.07864 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]+	217.08592	147.3
[M+Na]+	239.06786	153.5
[M-H]-	215.07136	153.3
[M+NH4]+	234.11246	165.0
[M+K]+	255.04180	152.1
[M+H-H2O]+	199.07590	141.0
[M+HCOO]-	261.07684	169.3
[M+CH3COO]-	275.09249	183.3
[M+Na-2H]-	237.05331	151.3
[M]+	216.07809	147.9
[M]-	216.07919	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe