CID 10749461

Tert-butyl 4-oxobutanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

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

InChI

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

InChIKey

SFFKUZPNDPDSSE-UHFFFAOYSA-N

Compound name

tert-butyl 4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 169
Patents: 158.0943 Da
Monoisotopic Mass: 0.5
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	133.8
[M+Na]+	181.08352	141.2
[M-H]-	157.08702	134.3
[M+NH4]+	176.12812	155.1
[M+K]+	197.05746	141.6
[M+H-H2O]+	141.09156	129.7
[M+HCOO]-	203.09250	155.6
[M+CH3COO]-	217.10815	177.1
[M+Na-2H]-	179.06897	139.5
[M]+	158.09375	137.6
[M]-	158.09485	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe