CID 101842

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

Structural Information

Molecular Formula
C6H5Cl7
SMILES
C1(C(C(C(C(C1Cl)Cl)(Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H5Cl7/c7-1-2(8)4(10)6(12,13)5(11)3(1)9/h1-5H
InChIKey
DWMMFAQCEHVJPE-UHFFFAOYSA-N
Compound name
1,1,2,3,4,5,6-heptachlorocyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

321.8211 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.828376 168.2
[M+Na]+ 344.810318 174.2
[M-H]- 320.813824 161.7
[M+NH4]+ 339.854923 181.0
[M+K]+ 360.784258 171.3
[M+H-H2O]+ 304.818360 167.3
[M+HCOO]- 366.819301 153.0
[M+CH3COO]- 380.834951 209.6
[M+Na-2H]- 342.795766 162.6
[M]+ 321.82055142 158.5
[M]- 321.82164858 158.5
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