CID 16076

1970-40-7

Structural Information

Molecular Formula

C₅H₂Cl₃NO

SMILES

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

InChI

InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)

InChIKey

XTVIFVALDYTCLL-UHFFFAOYSA-N

Compound name

2,3,5-trichloro-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5073
Patents: 196.9202 Da
Monoisotopic Mass: 2.7
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]+	197.92748	128.8
[M+Na]+	219.90942	141.2
[M-H]-	195.91292	128.8
[M+NH4]+	214.95402	147.9
[M+K]+	235.88336	135.1
[M+H-H2O]+	179.91746	125.8
[M+HCOO]-	241.91840	136.9
[M+CH3COO]-	255.93405	178.6
[M+Na-2H]-	217.89487	134.2
[M]+	196.91965	130.3
[M]-	196.92075	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe