CID 10633058

Schembl1131686

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

C1=CC=C(C=C1)C(CC(=O)O)C2=CC=CC=N2

InChI

InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17)

InChIKey

XTQOUVPIWQGVEJ-UHFFFAOYSA-N

Compound name

3-phenyl-3-pyridin-2-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 227.09464 Da
Monoisotopic Mass: 2.1
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]+	228.101916	150.5
[M+Na]+	250.083858	156.2
[M-H]-	226.087364	154.1
[M+NH4]+	245.128463	165.7
[M+K]+	266.057798	152.7
[M+H-H2O]+	210.091900	142.4
[M+HCOO]-	272.092841	170.7
[M+CH3COO]-	286.108491	187.0
[M+Na-2H]-	248.069306	155.8
[M]+	227.09409142	149.0
[M]-	227.09518858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe