CID 11791395

2,4-dibromo-3-pentanone

Structural Information

Molecular Formula
C5H8Br2O
SMILES
CC(C(=O)C(C)Br)Br
InChI
InChI=1S/C5H8Br2O/c1-3(6)5(8)4(2)7/h3-4H,1-2H3
InChIKey
UOPIOAUZQKSZRO-UHFFFAOYSA-N
Compound name
2,4-dibromopentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

353
Patents

241.8942 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.90148 133.5
[M+Na]+ 264.88342 143.7
[M-H]- 240.88692 137.7
[M+NH4]+ 259.92802 154.2
[M+K]+ 280.85736 129.1
[M+H-H2O]+ 224.89146 141.6
[M+HCOO]- 286.89240 147.7
[M+CH3COO]- 300.90805 197.4
[M+Na-2H]- 262.86887 138.6
[M]+ 241.89365 166.6
[M]- 241.89475 166.6
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