CID 21712136

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

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)-2-pyridinyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
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]+	224.008446	137.2
[M+Na]+	245.990388	148.4
[M-H]-	221.993894	136.3
[M+NH4]+	241.034993	155.5
[M+K]+	261.964328	144.1
[M+H-H2O]+	205.998430	129.7
[M+HCOO]-	267.999371	151.0
[M+CH3COO]-	282.015021	186.9
[M+Na-2H]-	243.975836	142.1
[M]+	223.00062142	136.1
[M]-	223.00171858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe