CID 27282707

128072-94-6

Structural Information

Molecular Formula

C₉H₈F₃NO₂

SMILES

CCOC(=O)C1=NC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C9H8F3NO2/c1-2-15-8(14)7-4-3-6(5-13-7)9(10,11)12/h3-5H,2H2,1H3

InChIKey

KCMOTZFSBYHKCI-UHFFFAOYSA-N

Compound name

ethyl 5-(trifluoromethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 219.05072 Da
Monoisotopic Mass: 1.8
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	148.9
[M+Na]+	242.03994	157.8
[M+NH4]+	237.08454	153.5
[M+K]+	258.01388	153.3
[M-H]-	218.04344	144.7
[M+Na-2H]-	240.02539	152.5
[M]+	219.05017	148.6
[M]-	219.05127	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe