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

3
Patents

191.97859 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98587 133.0
[M+Na]+ 214.96781 143.6
[M-H]- 190.97131 136.3
[M+NH4]+ 210.01241 155.9
[M+K]+ 230.94175 134.4
[M+H-H2O]+ 174.97585 133.8
[M+HCOO]- 236.97679 152.3
[M+CH3COO]- 250.99244 182.5
[M+Na-2H]- 212.95326 137.6
[M]+ 191.97804 152.1
[M]- 191.97914 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