CID 12933940

Ethyl 3-bromo-4-oxopentanoate

Structural Information

Molecular Formula

C₇H₁₁BrO₃

SMILES

CCOC(=O)CC(C(=O)C)Br

InChI

InChI=1S/C7H11BrO3/c1-3-11-7(10)4-6(8)5(2)9/h6H,3-4H2,1-2H3

InChIKey

JMBHNRDFFCWPHT-UHFFFAOYSA-N

Compound name

ethyl 3-bromo-4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 221.98917 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe