CID 13424471

Tert-butyl 3-bromo-2-oxopropanoate

Structural Information

Molecular Formula

C₇H₁₁BrO₃

SMILES

CC(C)(C)OC(=O)C(=O)CBr

InChI

InChI=1S/C7H11BrO3/c1-7(2,3)11-6(10)5(9)4-8/h4H2,1-3H3

InChIKey

FLTKVDFSOLXYOD-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-2-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 221.98917 Da
Monoisotopic Mass: 1.8
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	138.8
[M+Na]+	244.97839	139.0
[M+NH4]+	240.02299	141.8
[M+K]+	260.95233	141.7
[M-H]-	220.98189	135.3
[M+Na-2H]-	242.96384	138.6
[M]+	221.98862	136.4
[M]-	221.98972	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe