CID 53514726

1281189-85-2

Structural Information

Molecular Formula

C₇H₅ClF₃NO

SMILES

CN1C=C(C=C(C1=O)Cl)C(F)(F)F

InChI

InChI=1S/C7H5ClF3NO/c1-12-3-4(7(9,10)11)2-5(8)6(12)13/h2-3H,1H3

InChIKey

YVNPFRDUUGSWRV-UHFFFAOYSA-N

Compound name

3-chloro-1-methyl-5-(trifluoromethyl)pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 3
Patents: 211.00117 Da
Monoisotopic Mass: 1.7
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]+	212.00845	133.1
[M+Na]+	233.99039	145.8
[M-H]-	209.99389	132.6
[M+NH4]+	229.03499	152.3
[M+K]+	249.96433	141.4
[M+H-H2O]+	193.99843	125.9
[M+HCOO]-	255.99937	148.1
[M+CH3COO]-	270.01502	184.4
[M+Na-2H]-	231.97584	138.9
[M]+	211.00062	132.5
[M]-	211.00172	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe