CID 77407

2,2,6,6-tetrachlorocyclohexan-1-one

Structural Information

Molecular Formula
C6H6Cl4O
SMILES
C1CC(C(=O)C(C1)(Cl)Cl)(Cl)Cl
InChI
InChI=1S/C6H6Cl4O/c7-5(8)2-1-3-6(9,10)4(5)11/h1-3H2
InChIKey
QCAHVKJGHYVLIS-UHFFFAOYSA-N
Compound name
2,2,6,6-tetrachlorocyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

233.91728 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.92456 137.3
[M+Na]+ 256.90650 146.8
[M-H]- 232.91000 138.0
[M+NH4]+ 251.95110 159.3
[M+K]+ 272.88044 141.7
[M+H-H2O]+ 216.91454 137.1
[M+HCOO]- 278.91548 138.6
[M+CH3COO]- 292.93113 187.1
[M+Na-2H]- 254.89195 141.4
[M]+ 233.91673 135.5
[M]- 233.91783 135.5
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