CID 75747

2,3',6-trichloroindophenol

Structural Information

Molecular Formula

C₁₂H₆Cl₃NO₂

SMILES

C1=CC(=O)C(=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl)Cl

InChI

InChI=1S/C12H6Cl3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,18H

InChIKey

IGNZCIXAFITVRI-UHFFFAOYSA-N

Compound name

2-chloro-4-(3,5-dichloro-4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 31
Patents: 300.9464 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]+	301.95368	159.9
[M+Na]+	323.93562	171.6
[M-H]-	299.93912	165.6
[M+NH4]+	318.98022	176.7
[M+K]+	339.90956	164.7
[M+H-H2O]+	283.94366	155.6
[M+HCOO]-	345.94460	170.1
[M+CH3COO]-	359.96025	202.2
[M+Na-2H]-	321.92107	162.3
[M]+	300.94585	163.2
[M]-	300.94695	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe