CID 2783390

539855-70-4

Structural Information

Molecular Formula

C₉H₈F₃NO₂

SMILES

C1=CC(=NC=C1CCC(=O)O)C(F)(F)F

InChI

InChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1,3,5H,2,4H2,(H,14,15)

InChIKey

BMMLLDYJLFQFJS-UHFFFAOYSA-N

Compound name

3-[6-(trifluoromethyl)pyridin-3-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 219.05072 Da
Monoisotopic Mass: 1.5
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]+	220.05800	148.7
[M+Na]+	242.03994	157.0
[M+NH4]+	237.08454	152.9
[M+K]+	258.01388	152.9
[M-H]-	218.04344	143.9
[M+Na-2H]-	240.02539	151.7
[M]+	219.05017	148.1
[M]-	219.05127	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe