CID 296646

1,2,5,6-tetrabromocyclooctane

Structural Information

Molecular Formula
C8H12Br4
SMILES
C1CC(C(CCC(C1Br)Br)Br)Br
InChI
InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2
InChIKey
RZLXIANUDLLFHN-UHFFFAOYSA-N
Compound name
1,2,5,6-tetrabromocyclooctane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

75
Patents

423.76724 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.77452 138.4
[M+Na]+ 446.75646 141.6
[M-H]- 422.75996 140.2
[M+NH4]+ 441.80106 143.1
[M+K]+ 462.73040 136.2
[M+H-H2O]+ 406.76450 146.0
[M+HCOO]- 468.76544 140.4
[M+CH3COO]- 482.78109 245.6
[M+Na-2H]- 444.74191 138.5
[M]+ 423.76669 154.2
[M]- 423.76779 154.2
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