CID 15538

Tert-butyl acetoacetate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

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

InChI

InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3

InChIKey

JKUYRAMKJLMYLO-UHFFFAOYSA-N

Compound name

tert-butyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 8987
Patents: 158.0943 Da
Monoisotopic Mass: 1.0
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	133.2
[M+Na]+	181.08352	140.5
[M-H]-	157.08702	133.9
[M+NH4]+	176.12812	154.5
[M+K]+	197.05746	141.3
[M+H-H2O]+	141.09156	129.3
[M+HCOO]-	203.09250	154.2
[M+CH3COO]-	217.10815	177.9
[M+Na-2H]-	179.06897	137.8
[M]+	158.09375	136.4
[M]-	158.09485	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe