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: 49
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]+	222.996446	140.1
[M+Na]+	244.978388	151.0
[M-H]-	220.981894	143.4
[M+NH4]+	240.022993	162.1
[M+K]+	260.952328	141.9
[M+H-H2O]+	204.986430	141.1
[M+HCOO]-	266.987371	158.8
[M+CH3COO]-	281.003021	185.3
[M+Na-2H]-	242.963836	146.0
[M]+	221.98862142	160.9
[M]-	221.98971858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe