CID 21389908

Hexabromcyclohexan

Structural Information

Molecular Formula
C6H6Br6
SMILES
C1CC(C(C(C1)(Br)Br)(Br)Br)(Br)Br
InChI
InChI=1S/C6H6Br6/c7-4(8)2-1-3-5(9,10)6(4,11)12/h1-3H2
InChIKey
IKJAQRZWKCSNLT-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3-hexabromocyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

451
Patents

551.557 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.564276 181.6
[M+Na]+ 574.546218 191.3
[M-H]- 550.549724 185.5
[M+NH4]+ 569.590823 188.1
[M+K]+ 590.520158 180.6
[M+H-H2O]+ 534.554260 196.1
[M+HCOO]- 596.555201 184.1
[M+CH3COO]- 610.570851 249.9
[M+Na-2H]- 572.531666 180.1
[M]+ 551.55645142 202.6
[M]- 551.55754858 202.6
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

patents stripe