CID 20836246

Dtxsid501242612

Structural Information

Molecular Formula
C12H12Br6
SMILES
C\1=C/C(C(/C=C/C(C(/C=C/C(C1Br)Br)Br)Br)Br)Br
InChI
InChI=1S/C12H12Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h1-12H/b2-1+,4-3+,6-5+
InChIKey
HVIIZEINTLSKNX-OGRRCNLLSA-N
Compound name
(1E,5E,9E)-3,4,7,8,11,12-hexabromocyclododeca-1,5,9-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.60394 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.611216 183.0
[M+Na]+ 652.593158 192.5
[M-H]- 628.596664 186.7
[M+NH4]+ 647.637763 188.6
[M+K]+ 668.567098 182.0
[M+H-H2O]+ 612.601200 197.4
[M+HCOO]- 674.602141 185.4
[M+CH3COO]- 688.617791 250.9
[M+Na-2H]- 650.578606 180.9
[M]+ 629.60339142 203.5
[M]- 629.60448858 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.