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

92
Patents

177.96294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.97022 128.3
[M+Na]+ 200.95216 139.2
[M-H]- 176.95566 131.7
[M+NH4]+ 195.99676 151.7
[M+K]+ 216.92610 130.3
[M+H-H2O]+ 160.96020 129.3
[M+HCOO]- 222.96114 147.9
[M+CH3COO]- 236.97679 179.7
[M+Na-2H]- 198.93761 133.4
[M]+ 177.96239 147.0
[M]- 177.96349 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