CID 54062883

Refchem:892707

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

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

InChI

InChI=1S/C11H20O3/c1-10(2,3)14-9(13)8-11(4,5)6-7-12/h7H,6,8H2,1-5H3

InChIKey

NOIPJKVGBZVCLD-UHFFFAOYSA-N

Compound name

tert-butyl 3,3-dimethyl-5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 200.14125 Da
Monoisotopic Mass: 1.7
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]+	201.14853	146.4
[M+Na]+	223.13047	153.0
[M-H]-	199.13397	146.7
[M+NH4]+	218.17507	166.1
[M+K]+	239.10441	153.1
[M+H-H2O]+	183.13851	142.5
[M+HCOO]-	245.13945	165.7
[M+CH3COO]-	259.15510	186.6
[M+Na-2H]-	221.11592	151.5
[M]+	200.14070	150.9
[M]-	200.14180	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe