CID 3381428

Hexachloro-1,5-hexadien-3-yne

Structural Information

Molecular Formula
C6Cl6
SMILES
C(#CC(=C(Cl)Cl)Cl)C(=C(Cl)Cl)Cl
InChI
InChI=1S/C6Cl6/c7-3(5(9)10)1-2-4(8)6(11)12
InChIKey
FPLAKXHVFGMRLT-UHFFFAOYSA-N
Compound name
1,1,2,5,6,6-hexachlorohexa-1,5-dien-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.8131 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.82038 154.7
[M+Na]+ 304.80232 164.4
[M+NH4]+ 299.84692 158.4
[M+K]+ 320.77626 156.4
[M-H]- 280.80582 147.2
[M+Na-2H]- 302.78777 155.2
[M]+ 281.81255 154.4
[M]- 281.81365 154.4
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.