CID 58763928

4-bromohexane-2,3-dione

Structural Information

Molecular Formula
C6H9BrO2
SMILES
CCC(C(=O)C(=O)C)Br
InChI
InChI=1S/C6H9BrO2/c1-3-5(7)6(9)4(2)8/h5H,3H2,1-2H3
InChIKey
LCHFNDTWTLPZGX-UHFFFAOYSA-N
Compound name
4-bromohexane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

191.97859 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.985866 133.0
[M+Na]+ 214.967808 143.6
[M-H]- 190.971314 136.3
[M+NH4]+ 210.012413 155.9
[M+K]+ 230.941748 134.4
[M+H-H2O]+ 174.975850 133.8
[M+HCOO]- 236.976791 152.3
[M+CH3COO]- 250.992441 182.5
[M+Na-2H]- 212.953256 137.6
[M]+ 191.97804142 152.1
[M]- 191.97913858 152.1
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

patents stripe