CID 14740334

Ethyl 3-bromo-2-oxopentanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

221.98917 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99645 140.4
[M+Na]+ 244.97839 150.5
[M-H]- 220.98189 143.4
[M+NH4]+ 240.02299 162.1
[M+K]+ 260.95233 141.6
[M+H-H2O]+ 204.98643 140.8
[M+HCOO]- 266.98737 159.6
[M+CH3COO]- 281.00302 186.5
[M+Na-2H]- 242.96384 144.4
[M]+ 221.98862 161.1
[M]- 221.98972 161.1
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