CID 60203

Penclomedine

Structural Information

Molecular Formula

C₈H₆Cl₅NO₂

SMILES

COC1=C(C(=NC(=C1Cl)OC)C(Cl)(Cl)Cl)Cl

InChI

InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3

InChIKey

DZVPGIORVGSQMC-UHFFFAOYSA-N

Compound name

3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 30
References: 668
Patents: 322.88412 Da
Monoisotopic Mass: 4.0
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]+	323.89140	160.8
[M+Na]+	345.87334	171.1
[M-H]-	321.87684	158.7
[M+NH4]+	340.91794	174.5
[M+K]+	361.84728	166.9
[M+H-H2O]+	305.88138	157.5
[M+HCOO]-	367.88232	156.5
[M+CH3COO]-	381.89797	205.1
[M+Na-2H]-	343.85879	161.6
[M]+	322.88357	163.6
[M]-	322.88467	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe