CID 162361

2,5-dibromohexane-3,4-dione

Structural Information

Molecular Formula
C6H8Br2O2
SMILES
CC(C(=O)C(=O)C(C)Br)Br
InChI
InChI=1S/C6H8Br2O2/c1-3(7)5(9)6(10)4(2)8/h3-4H,1-2H3
InChIKey
QISBUOBKMZFWRW-UHFFFAOYSA-N
Compound name
2,5-dibromohexane-3,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

269.8891 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.896376 138.6
[M+Na]+ 292.878318 148.3
[M-H]- 268.881824 142.7
[M+NH4]+ 287.922923 158.2
[M+K]+ 308.852258 133.7
[M+H-H2O]+ 252.886360 146.3
[M+HCOO]- 314.887301 152.0
[M+CH3COO]- 328.902951 201.1
[M+Na-2H]- 290.863766 142.2
[M]+ 269.88855142 172.0
[M]- 269.88964858 172.0
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