CID 9815681

Methyl 4-bromo-3-oxopentanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

207.97351 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

patents stripe