CID 9855825

Methyl 5-bromo-4-oxopentanoate

Structural Information

Molecular Formula
C6H9BrO3
SMILES
COC(=O)CCC(=O)CBr
InChI
InChI=1S/C6H9BrO3/c1-10-6(9)3-2-5(8)4-7/h2-4H2,1H3
InChIKey
AUQDWNOSVDUIAT-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

207.97351 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.980786 135.4
[M+Na]+ 230.962728 146.1
[M-H]- 206.966234 138.5
[M+NH4]+ 226.007333 157.7
[M+K]+ 246.936668 137.0
[M+H-H2O]+ 190.970770 135.9
[M+HCOO]- 252.971711 155.8
[M+CH3COO]- 266.987361 182.9
[M+Na-2H]- 228.948176 141.2
[M]+ 207.97296142 156.4
[M]- 207.97405858 156.4
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