CID 96899

4587-25-1

Structural Information

Molecular Formula
C8Br2N2O2
SMILES
C(#N)C1=C(C(=O)C(=C(C1=O)Br)Br)C#N
InChI
InChI=1S/C8Br2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13
InChIKey
HDEXQZFQDZGFLQ-UHFFFAOYSA-N
Compound name
4,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

174
Patents

313.83264 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.83992 130.4
[M+Na]+ 336.82186 143.6
[M-H]- 312.82536 133.0
[M+NH4]+ 331.86646 142.8
[M+K]+ 352.79580 130.6
[M+H-H2O]+ 296.82990 126.9
[M+HCOO]- 358.83084 145.1
[M+CH3COO]- 372.84649 228.3
[M+Na-2H]- 334.80731 134.5
[M]+ 313.83209 146.4
[M]- 313.83319 146.4
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