CID 441094

(3r,6r)-1,3,4,6-tetrachlorocyclohexa-1,4-diene

Structural Information

Molecular Formula
C6H4Cl4
SMILES
C1=C([C@@H](C=C([C@@H]1Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1
InChIKey
HKAJKOBDBFGGIU-AWFVSMACSA-N
Compound name
(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

23
Patents

215.90671 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.913986 137.4
[M+Na]+ 238.895928 147.9
[M-H]- 214.899434 137.8
[M+NH4]+ 233.940533 156.9
[M+K]+ 254.869868 142.3
[M+H-H2O]+ 198.903970 135.5
[M+HCOO]- 260.904911 140.4
[M+CH3COO]- 274.920561 187.1
[M+Na-2H]- 236.881376 140.1
[M]+ 215.90616142 137.5
[M]- 215.90725858 137.5
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

No patent data available for this compound.