CID 12011

2,5-dichlorobenzoquinone

Structural Information

Molecular Formula

C₆H₂Cl₂O₂

SMILES

C1=C(C(=O)C=C(C1=O)Cl)Cl

InChI

InChI=1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H

InChIKey

LNXVNZRYYHFMEY-UHFFFAOYSA-N

Compound name

2,5-dichlorocyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 21
References: 2436
Patents: 175.94319 Da
Monoisotopic Mass: 1.7
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]+	176.950466	125.4
[M+Na]+	198.932408	137.5
[M-H]-	174.935914	129.4
[M+NH4]+	193.977013	147.4
[M+K]+	214.906348	133.0
[M+H-H2O]+	158.940450	122.7
[M+HCOO]-	220.941391	140.7
[M+CH3COO]-	234.957041	177.1
[M+Na-2H]-	196.917856	131.1
[M]+	175.94264142	128.3
[M]-	175.94373858	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe