CID 575284

Ethyl 4-bromo-3-oxobutanoate

Structural Information

Molecular Formula
C6H9BrO3
SMILES
CCOC(=O)CC(=O)CBr
InChI
InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey
MGDWUTQKXCZNAJ-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

498
Patents

207.97351 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.98079 135.4
[M+Na]+ 230.96273 146.1
[M-H]- 206.96623 138.5
[M+NH4]+ 226.00733 157.7
[M+K]+ 246.93667 137.0
[M+H-H2O]+ 190.97077 135.9
[M+HCOO]- 252.97171 155.8
[M+CH3COO]- 266.98736 182.9
[M+Na-2H]- 228.94818 141.2
[M]+ 207.97296 156.4
[M]- 207.97406 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