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 155.0
[M+Na]+ 304.80232 163.8
[M-H]- 280.80582 149.4
[M+NH4]+ 299.84692 167.9
[M+K]+ 320.77626 157.1
[M+H-H2O]+ 264.81036 150.0
[M+HCOO]- 326.81130 143.6
[M+CH3COO]- 340.82695 205.6
[M+Na-2H]- 302.78777 151.1
[M]+ 281.81255 145.6
[M]- 281.81365 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.