CID 16061364

2,4,4-trimethyl-3-oxopentanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

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

InChI

InChI=1S/C8H14O3/c1-5(7(10)11)6(9)8(2,3)4/h5H,1-4H3,(H,10,11)

InChIKey

NVBMXONDBOFHAJ-UHFFFAOYSA-N

Compound name

2,4,4-trimethyl-3-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 67
Patents: 158.0943 Da
Monoisotopic Mass: 1.6
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	135.1
[M+Na]+	181.08352	143.1
[M+NH4]+	176.12812	141.0
[M+K]+	197.05746	141.1
[M-H]-	157.08702	131.8
[M+Na-2H]-	179.06897	136.3
[M]+	158.09375	134.9
[M]-	158.09485	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe