CID 72211959

1060810-87-8

Structural Information

Molecular Formula

C₈H₅ClF₃NO

SMILES

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

InChI

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

InChIKey

NWFSQXLCYHFGKY-UHFFFAOYSA-N

Compound name

1-[6-chloro-2-(trifluoromethyl)pyridin-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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	137.2
[M+Na]+	245.99039	148.4
[M-H]-	221.99389	136.3
[M+NH4]+	241.03499	155.5
[M+K]+	261.96433	144.1
[M+H-H2O]+	205.99843	129.7
[M+HCOO]-	267.99937	151.0
[M+CH3COO]-	282.01502	186.9
[M+Na-2H]-	243.97584	142.1
[M]+	223.00062	136.1
[M]-	223.00172	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe