CID 367942

Nsc638146

Structural Information

Molecular Formula
C16H12Br4O2
SMILES
C1C2C(C2(Br)Br)CC3=C1C(=O)C4=C(C3=O)CC5C(C4)C5(Br)Br
InChI
InChI=1S/C16H12Br4O2/c17-15(18)9-1-5-6(2-10(9)15)14(22)8-4-12-11(16(12,19)20)3-7(8)13(5)21/h9-12H,1-4H2
InChIKey
AQJMKFWRNPYQEH-UHFFFAOYSA-N
Compound name
6,6,14,14-tetrabromopentacyclo[9.5.0.03,9.05,7.013,15]hexadeca-1(11),3(9)-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.7571 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.76438 175.9
[M+Na]+ 574.74632 182.1
[M-H]- 550.74982 180.4
[M+NH4]+ 569.79092 182.8
[M+K]+ 590.72026 172.1
[M+H-H2O]+ 534.75436 191.4
[M+HCOO]- 596.75530 177.1
[M+CH3COO]- 610.77095 180.5
[M+Na-2H]- 572.73177 175.9
[M]+ 551.75655 208.6
[M]- 551.75765 208.6
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.