CID 152418

21306-21-8

Structural Information

Molecular Formula
C6Cl6O
SMILES
C1(=C(C(=O)C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl
InChI
InChI=1S/C6Cl6O/c7-1-2(8)4(10)6(11,12)5(13)3(1)9
InChIKey
BBLJNWQYENOWPH-UHFFFAOYSA-N
Compound name
2,3,4,5,6,6-hexachlorocyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

148
Patents

297.80804 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.81532 153.3
[M+Na]+ 320.79726 163.2
[M-H]- 296.80076 150.2
[M+NH4]+ 315.84186 169.1
[M+K]+ 336.77120 158.9
[M+H-H2O]+ 280.80530 153.0
[M+HCOO]- 342.80624 145.8
[M+CH3COO]- 356.82189 203.2
[M+Na-2H]- 318.78271 152.0
[M]+ 297.80749 150.1
[M]- 297.80859 150.1
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