CID 7556

2,6-dichloroquinone-4-chloroimide

Structural Information

Molecular Formula

C₆H₂Cl₃NO

SMILES

C1=C(C(=O)C(=CC1=NCl)Cl)Cl

InChI

InChI=1S/C6H2Cl3NO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H

InChIKey

YHUMTHWQGWPJOQ-UHFFFAOYSA-N

Compound name

2,6-dichloro-4-chloroiminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 23
References: 503
Patents: 208.9202 Da
Monoisotopic Mass: 2.9
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]+	209.927476	136.3
[M+Na]+	231.909418	147.8
[M-H]-	207.912924	140.1
[M+NH4]+	226.954023	157.2
[M+K]+	247.883358	142.6
[M+H-H2O]+	191.917460	133.6
[M+HCOO]-	253.918401	148.1
[M+CH3COO]-	267.934051	187.3
[M+Na-2H]-	229.894866	141.2
[M]+	208.91965142	138.8
[M]-	208.92074858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe