CID 73252

O-chloranil

Structural Information

Molecular Formula
C6Cl4O2
SMILES
C1(=C(C(=O)C(=O)C(=C1Cl)Cl)Cl)Cl
InChI
InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey
VRGCYEIGVVTZCC-UHFFFAOYSA-N
Compound name
3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

45
References

2339
Patents

243.86523 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.87251 138.9
[M+Na]+ 266.85445 151.6
[M-H]- 242.85795 140.4
[M+NH4]+ 261.89905 157.8
[M+K]+ 282.82839 146.1
[M+H-H2O]+ 226.86249 137.8
[M+HCOO]- 288.86343 142.9
[M+CH3COO]- 302.87908 191.3
[M+Na-2H]- 264.83990 140.7
[M]+ 243.86468 141.3
[M]- 243.86578 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe