CID 12567922

3,5-dibromopentan-2-one

Structural Information

Molecular Formula
C5H8Br2O
SMILES
CC(=O)C(CCBr)Br
InChI
InChI=1S/C5H8Br2O/c1-4(8)5(7)2-3-6/h5H,2-3H2,1H3
InChIKey
XYVHYQRCFGWXLF-UHFFFAOYSA-N
Compound name
3,5-dibromopentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

241.8942 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.901476 132.5
[M+Na]+ 264.883418 142.9
[M-H]- 240.886924 136.7
[M+NH4]+ 259.928023 153.2
[M+K]+ 280.857358 128.0
[M+H-H2O]+ 224.891460 140.6
[M+HCOO]- 286.892401 147.5
[M+CH3COO]- 300.908051 196.7
[M+Na-2H]- 262.868866 138.6
[M]+ 241.89365142 166.2
[M]- 241.89474858 166.2
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