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
2
Annotation Hits

0
References

16
Patents

269.8891 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.89638 138.6
[M+Na]+ 292.87832 148.3
[M-H]- 268.88182 142.7
[M+NH4]+ 287.92292 158.2
[M+K]+ 308.85226 133.7
[M+H-H2O]+ 252.88636 146.3
[M+HCOO]- 314.88730 152.0
[M+CH3COO]- 328.90295 201.1
[M+Na-2H]- 290.86377 142.2
[M]+ 269.88855 172.0
[M]- 269.88965 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