CID 15577086

84691-57-6

Structural Information

Molecular Formula

C₇H₁₁BrO₃

SMILES

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

InChI

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

InChIKey

NPNKYOWEYMYAHO-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2,2-dimethyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 221.98917 Da
Monoisotopic Mass: 1.7
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	139.9
[M+Na]+	244.978388	150.7
[M-H]-	220.981894	143.2
[M+NH4]+	240.022993	161.9
[M+K]+	260.952328	141.7
[M+H-H2O]+	204.986430	140.9
[M+HCOO]-	266.987371	158.6
[M+CH3COO]-	281.003021	185.9
[M+Na-2H]-	242.963836	145.9
[M]+	221.98862142	160.8
[M]-	221.98971858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe