CID 66604

Chloranilic acid

Structural Information

Molecular Formula

C₆H₂Cl₂O₄

SMILES

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

InChI

InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H

InChIKey

IPPWILKGXFOXHO-UHFFFAOYSA-N

Compound name

2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 78
References: 1552
Patents: 207.93301 Da
Monoisotopic Mass: 1.4
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]+	208.940286	129.9
[M+Na]+	230.922228	142.8
[M-H]-	206.925734	132.0
[M+NH4]+	225.966833	149.8
[M+K]+	246.896168	137.8
[M+H-H2O]+	190.930270	128.2
[M+HCOO]-	252.931211	142.8
[M+CH3COO]-	266.946861	178.8
[M+Na-2H]-	228.907676	133.6
[M]+	207.93246142	132.9
[M]-	207.93355858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe