CID 21783797

Dimethyl 3-bromo-2-oxopentanedioate

Structural Information

Molecular Formula
C7H9BrO5
SMILES
COC(=O)CC(C(=O)C(=O)OC)Br
InChI
InChI=1S/C7H9BrO5/c1-12-5(9)3-4(8)6(10)7(11)13-2/h4H,3H2,1-2H3
InChIKey
MILNARYFLZZSHA-UHFFFAOYSA-N
Compound name
dimethyl 3-bromo-2-oxopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

251.96333 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.97061 143.0
[M+Na]+ 274.95255 153.0
[M-H]- 250.95605 146.0
[M+NH4]+ 269.99715 163.3
[M+K]+ 290.92649 144.9
[M+H-H2O]+ 234.96059 143.0
[M+HCOO]- 296.96153 161.8
[M+CH3COO]- 310.97718 189.7
[M+Na-2H]- 272.93800 146.0
[M]+ 251.96278 165.0
[M]- 251.96388 165.0
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