CID 122163288

Ethyl 2,2-dimethyl-6-oxoheptanoate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCOC(=O)C(C)(C)CCCC(=O)C

InChI

InChI=1S/C11H20O3/c1-5-14-10(13)11(3,4)8-6-7-9(2)12/h5-8H2,1-4H3

InChIKey

FPBRSWXMVOLWOS-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethyl-6-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	201.148526	147.3
[M+Na]+	223.130468	153.2
[M-H]-	199.133974	147.3
[M+NH4]+	218.175073	166.8
[M+K]+	239.104408	153.3
[M+H-H2O]+	183.138510	142.8
[M+HCOO]-	245.139451	167.2
[M+CH3COO]-	259.155101	187.7
[M+Na-2H]-	221.115916	150.3
[M]+	200.14070142	151.8
[M]-	200.14179858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.