CID 21712136

207994-12-5

Structural Information

Molecular Formula

C₈H₅ClF₃NO

SMILES

CC(=O)C1=C(C=C(C=N1)C(F)(F)F)Cl

InChI

InChI=1S/C8H5ClF3NO/c1-4(14)7-6(9)2-5(3-13-7)8(10,11)12/h2-3H,1H3

InChIKey

UJXXBJRNTFTYRK-UHFFFAOYSA-N

Compound name

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 223.00117 Da
Monoisotopic Mass: 2.4
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]+	224.00845	144.4
[M+Na]+	245.99039	154.7
[M+NH4]+	241.03499	149.9
[M+K]+	261.96433	149.7
[M-H]-	221.99389	140.7
[M+Na-2H]-	243.97584	148.7
[M]+	223.00062	144.8
[M]-	223.00172	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe