CID 727

1,2,3,4,5,6-hexachlorocyclohexane

Structural Information

Molecular Formula
C6H6Cl6
SMILES
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
InChIKey
JLYXXMFPNIAWKQ-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6-hexachlorocyclohexane
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

2253
References

120918
Patents

287.86008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.86736 161.1
[M+Na]+ 310.84930 168.4
[M-H]- 286.85280 156.7
[M+NH4]+ 305.89390 175.3
[M+K]+ 326.82324 164.2
[M+H-H2O]+ 270.85734 159.7
[M+HCOO]- 332.85828 150.4
[M+CH3COO]- 346.87393 203.3
[M+Na-2H]- 308.83475 156.6
[M]+ 287.85953 154.4
[M]- 287.86063 154.4
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.