CID 107942

Predioxin

Structural Information

Molecular Formula

C₁₂H₅Cl₅O₂

SMILES

C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C(=C2O)Cl)Cl)Cl

InChI

InChI=1S/C12H5Cl5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H

InChIKey

PVLWIBDPWVHDIN-UHFFFAOYSA-N

Compound name

2,3,4-trichloro-6-(2,4-dichlorophenoxy)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 3
Patents: 355.87323 Da
Monoisotopic Mass: 6.2
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]+	356.88051	166.4
[M+Na]+	378.86245	177.6
[M-H]-	354.86595	167.1
[M+NH4]+	373.90705	179.7
[M+K]+	394.83639	171.7
[M+H-H2O]+	338.87049	163.4
[M+HCOO]-	400.87143	163.8
[M+CH3COO]-	414.88708	175.5
[M+Na-2H]-	376.84790	165.5
[M]+	355.87268	168.9
[M]-	355.87378	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe