CID 11117285

Ethyl 3-bromo-2-oxobutanoate

Structural Information

Molecular Formula
C6H9BrO3
SMILES
CCOC(=O)C(=O)C(C)Br
InChI
InChI=1S/C6H9BrO3/c1-3-10-6(9)5(8)4(2)7/h4H,3H2,1-2H3
InChIKey
SIOIQIWIQSMQAG-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-2-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

443
Patents

207.97351 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.980786 135.7
[M+Na]+ 230.962728 146.2
[M-H]- 206.966234 138.9
[M+NH4]+ 226.007333 157.9
[M+K]+ 246.936668 137.5
[M+H-H2O]+ 190.970770 136.2
[M+HCOO]- 252.971711 155.2
[M+CH3COO]- 266.987361 183.7
[M+Na-2H]- 228.948176 140.3
[M]+ 207.97296142 156.0
[M]- 207.97405858 156.0
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