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: 175
Patents: 221.98917 Da
Monoisotopic Mass: 1.4
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]+	222.996446	140.4
[M+Na]+	244.978388	150.5
[M-H]-	220.981894	143.4
[M+NH4]+	240.022993	162.1
[M+K]+	260.952328	141.6
[M+H-H2O]+	204.986430	140.8
[M+HCOO]-	266.987371	159.6
[M+CH3COO]-	281.003021	186.5
[M+Na-2H]-	242.963836	144.4
[M]+	221.98862142	161.1
[M]-	221.98971858	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe