CID 20736

Methyl 2-acetyl-3-oxobutanoate

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

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

InChI

InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3

InChIKey

UHCPCQYUMVLUKU-UHFFFAOYSA-N

Compound name

methyl 2-acetyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 130
Patents: 158.0579 Da
Monoisotopic Mass: -0.1
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]+	159.06518	130.2
[M+Na]+	181.04712	137.1
[M-H]-	157.05062	130.8
[M+NH4]+	176.09172	150.9
[M+K]+	197.02106	138.6
[M+H-H2O]+	141.05516	125.8
[M+HCOO]-	203.05610	151.4
[M+CH3COO]-	217.07175	178.3
[M+Na-2H]-	179.03257	132.1
[M]+	158.05735	133.1
[M]-	158.05845	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe