CID 6452977

54284-55-8

Structural Information

Molecular Formula

C₁₂H₄Cl₆O

SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)O)Cl)Cl

InChI

InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

InChIKey

ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

Compound name

2,3,6-trichloro-5-(2,4,5-trichlorophenyl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 373.83932 Da
Monoisotopic Mass: 6.9
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]+	374.846596	172.8
[M+Na]+	396.828538	183.1
[M-H]-	372.832044	170.9
[M+NH4]+	391.873143	184.3
[M+K]+	412.802478	177.7
[M+H-H2O]+	356.836580	170.1
[M+HCOO]-	418.837521	164.5
[M+CH3COO]-	432.853171	179.8
[M+Na-2H]-	394.813986	169.1
[M]+	373.83877142	171.6
[M]-	373.83986858	171.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.