CID 522677

Isobutyl acetoacetate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC(C)COC(=O)CC(=O)C

InChI

InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

InChIKey

ZYXNLVMBIHVDRH-UHFFFAOYSA-N

Compound name

2-methylpropyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 1672
Patents: 158.0943 Da
Monoisotopic Mass: 1.2
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]+	159.10158	134.4
[M+Na]+	181.08352	140.8
[M-H]-	157.08702	134.7
[M+NH4]+	176.12812	155.3
[M+K]+	197.05746	141.7
[M+H-H2O]+	141.09156	129.7
[M+HCOO]-	203.09250	155.8
[M+CH3COO]-	217.10815	179.2
[M+Na-2H]-	179.06897	136.8
[M]+	158.09375	137.4
[M]-	158.09485	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe