CID 53427660

1,1,1,3,9,11,11,11-octachloroundecane

Structural Information

Molecular Formula
C11H16Cl8
SMILES
C(CCC(CC(Cl)(Cl)Cl)Cl)CCC(CC(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C11H16Cl8/c12-8(6-10(14,15)16)4-2-1-3-5-9(13)7-11(17,18)19/h8-9H,1-7H2
InChIKey
GYNMKPTWBKSWPK-UHFFFAOYSA-N
Compound name
1,1,1,3,9,11,11,11-octachloroundecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.876 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.883276 203.3
[M+Na]+ 450.865218 203.9
[M-H]- 426.868724 192.2
[M+NH4]+ 445.909823 209.4
[M+K]+ 466.839158 201.1
[M+H-H2O]+ 410.873260 200.3
[M+HCOO]- 472.874201 181.4
[M+CH3COO]- 486.889851 225.6
[M+Na-2H]- 448.850666 194.2
[M]+ 427.87545142 193.3
[M]- 427.87654858 193.3
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

No patent data available for this compound.