CID 96925

Methyl 2,2-dimethylacetoacetate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

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

InChI

InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3

InChIKey

LVSDLZIEHYYLTC-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 403
Patents: 144.07864 Da
Monoisotopic Mass: 0.9
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]+	145.08592	130.2
[M+Na]+	167.06786	139.4
[M+NH4]+	162.11246	136.8
[M+K]+	183.04180	136.5
[M-H]-	143.07136	127.8
[M+Na-2H]-	165.05331	132.7
[M]+	144.07809	130.6
[M]-	144.07919	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe