CID 388136

4-o-demethylpenclomedine

Structural Information

Molecular Formula

C₇H₄Cl₅NO₂

SMILES

COC1=C(C(=O)C(=C(N1)C(Cl)(Cl)Cl)Cl)Cl

InChI

InChI=1S/C7H4Cl5NO2/c1-15-6-3(9)4(14)2(8)5(13-6)7(10,11)12/h1H3,(H,13,14)

InChIKey

GUYGGZGIKZIRFO-UHFFFAOYSA-N

Compound name

3,5-dichloro-2-methoxy-6-(trichloromethyl)-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 77
Patents: 308.86847 Da
Monoisotopic Mass: 3.6
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]+	309.87575	156.0
[M+Na]+	331.85769	166.5
[M-H]-	307.86119	152.9
[M+NH4]+	326.90229	169.5
[M+K]+	347.83163	161.3
[M+H-H2O]+	291.86573	153.5
[M+HCOO]-	353.86667	150.9
[M+CH3COO]-	367.88232	199.6
[M+Na-2H]-	329.84314	156.9
[M]+	308.86792	156.2
[M]-	308.86902	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe