CID 12670248

Methyl 4,4-dimethyl-5-oxopentanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

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

InChI

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

InChIKey

KCPAAEFOOMPSGK-UHFFFAOYSA-N

Compound name

methyl 4,4-dimethyl-5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 158.0943 Da
Monoisotopic Mass: 0.8
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]+	159.101576	133.6
[M+Na]+	181.083518	140.9
[M-H]-	157.087024	134.1
[M+NH4]+	176.128123	154.8
[M+K]+	197.057458	141.3
[M+H-H2O]+	141.091560	129.5
[M+HCOO]-	203.092501	155.4
[M+CH3COO]-	217.108151	177.8
[M+Na-2H]-	179.068966	139.3
[M]+	158.09375142	137.5
[M]-	158.09484858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe