CID 2775648

386704-15-0

Structural Information

Molecular Formula

C₁₀H₈F₃NO₃

SMILES

COC(=O)CC(=O)C1=CN=C(C=C1)C(F)(F)F

InChI

InChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-3,5H,4H2,1H3

InChIKey

YXRIRKKHNGRGRZ-UHFFFAOYSA-N

Compound name

methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.04562 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]+	248.052896	147.5
[M+Na]+	270.034838	156.1
[M-H]-	246.038344	146.2
[M+NH4]+	265.079443	163.4
[M+K]+	286.008778	154.3
[M+H-H2O]+	230.042880	138.5
[M+HCOO]-	292.043821	164.8
[M+CH3COO]-	306.059471	191.3
[M+Na-2H]-	268.020286	151.2
[M]+	247.04507142	146.2
[M]-	247.04616858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.