CID 6901

Hexachloro-1,3-butadiene

Structural Information

Molecular Formula
C4Cl6
SMILES
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
InChI
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
InChIKey
RWNKSTSCBHKHTB-UHFFFAOYSA-N
Compound name
1,1,2,3,4,4-hexachlorobuta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

215
References

9278
Patents

257.8131 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.820376 148.2
[M+Na]+ 280.802318 154.0
[M-H]- 256.805824 141.9
[M+NH4]+ 275.846923 162.7
[M+K]+ 296.776258 149.6
[M+H-H2O]+ 240.810360 148.0
[M+HCOO]- 302.811301 138.3
[M+CH3COO]- 316.826951 197.2
[M+Na-2H]- 278.787766 144.7
[M]+ 257.81255142 142.1
[M]- 257.81364858 142.1
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