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]+ 282.820376 155.0
[M+Na]+ 304.802318 163.8
[M-H]- 280.805824 149.4
[M+NH4]+ 299.846923 167.9
[M+K]+ 320.776258 157.1
[M+H-H2O]+ 264.810360 150.0
[M+HCOO]- 326.811301 143.6
[M+CH3COO]- 340.826951 205.6
[M+Na-2H]- 302.787766 151.1
[M]+ 281.81255142 145.6
[M]- 281.81364858 145.6
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.