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
9
Annotation Hits

2253
References

121149
Patents

287.86008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.867356 161.1
[M+Na]+ 310.849298 168.4
[M-H]- 286.852804 156.7
[M+NH4]+ 305.893903 175.3
[M+K]+ 326.823238 164.2
[M+H-H2O]+ 270.857340 159.7
[M+HCOO]- 332.858281 150.4
[M+CH3COO]- 346.873931 203.3
[M+Na-2H]- 308.834746 156.6
[M]+ 287.85953142 154.4
[M]- 287.86062858 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

literature stripe

Patent stripe

patents stripe