CID 15583

Bromocyclen

Structural Information

Molecular Formula
C8H5BrCl6
SMILES
C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr
InChI
InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2
InChIKey
DAASOABUJRMZAD-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

6563
Patents

389.77057 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.77785 167.3
[M+Na]+ 412.75979 182.0
[M-H]- 388.76329 166.9
[M+NH4]+ 407.80439 190.1
[M+K]+ 428.73373 168.3
[M+H-H2O]+ 372.76783 172.2
[M+HCOO]- 434.76877 158.6
[M+CH3COO]- 448.78442 177.1
[M+Na-2H]- 410.74524 167.9
[M]+ 389.77002 179.5
[M]- 389.77112 179.5
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