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

214
References

9193
Patents

257.8131 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.82038 148.2
[M+Na]+ 280.80232 154.0
[M-H]- 256.80582 141.9
[M+NH4]+ 275.84692 162.7
[M+K]+ 296.77626 149.6
[M+H-H2O]+ 240.81036 148.0
[M+HCOO]- 302.81130 138.3
[M+CH3COO]- 316.82695 197.2
[M+Na-2H]- 278.78777 144.7
[M]+ 257.81255 142.1
[M]- 257.81365 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