CID 12780443

Ethyl 4-bromo-3-oxopentanoate

Structural Information

Molecular Formula
C7H11BrO3
SMILES
CCOC(=O)CC(=O)C(C)Br
InChI
InChI=1S/C7H11BrO3/c1-3-11-7(10)4-6(9)5(2)8/h5H,3-4H2,1-2H3
InChIKey
GRRGNEZVXPTAEH-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

221.98917 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99645 138.3
[M+Na]+ 244.97839 138.5
[M+NH4]+ 240.02299 141.4
[M+K]+ 260.95233 140.8
[M-H]- 220.98189 135.2
[M+Na-2H]- 242.96384 137.9
[M]+ 221.98862 135.9
[M]- 221.98972 135.9
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