CID 139776894

3-phenyl-2-(pyridin-3-yl)propanoic acid

Structural Information

Molecular Formula
C14H13NO2
SMILES
C1=CC=C(C=C1)CC(C2=CN=CC=C2)C(=O)O
InChI
InChI=1S/C14H13NO2/c16-14(17)13(12-7-4-8-15-10-12)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,16,17)
InChIKey
MWFVJLMAJFGUJA-UHFFFAOYSA-N
Compound name
3-phenyl-2-pyridin-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.