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

1544
Patents

207.93301 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.94029 129.9
[M+Na]+ 230.92223 142.8
[M-H]- 206.92573 132.0
[M+NH4]+ 225.96683 149.8
[M+K]+ 246.89617 137.8
[M+H-H2O]+ 190.93027 128.2
[M+HCOO]- 252.93121 142.8
[M+CH3COO]- 266.94686 178.8
[M+Na-2H]- 228.90768 133.6
[M]+ 207.93246 132.9
[M]- 207.93356 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.