CID 23321338

4-bromopentane-2,3-dione

Structural Information

Molecular Formula
C5H7BrO2
SMILES
CC(C(=O)C(=O)C)Br
InChI
InChI=1S/C5H7BrO2/c1-3(6)5(8)4(2)7/h3H,1-2H3
InChIKey
VHBQPPMMBOGTCI-UHFFFAOYSA-N
Compound name
4-bromopentane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

177.96294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.970216 128.3
[M+Na]+ 200.952158 139.2
[M-H]- 176.955664 131.7
[M+NH4]+ 195.996763 151.7
[M+K]+ 216.926098 130.3
[M+H-H2O]+ 160.960200 129.3
[M+HCOO]- 222.961141 147.9
[M+CH3COO]- 236.976791 179.7
[M+Na-2H]- 198.937606 133.4
[M]+ 177.96239142 147.0
[M]- 177.96348858 147.0
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