CID 3006751

Ethyl 6-methyl-2,4-dioxoheptanoate

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

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

InChI

InChI=1S/C10H16O4/c1-4-14-10(13)9(12)6-8(11)5-7(2)3/h7H,4-6H2,1-3H3

InChIKey

YYOKAEPCOREILS-UHFFFAOYSA-N

Compound name

ethyl 6-methyl-2,4-dioxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 89
Patents: 200.10486 Da
Monoisotopic Mass: 1.5
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]+	201.11214	144.6
[M+Na]+	223.09408	150.2
[M-H]-	199.09758	144.6
[M+NH4]+	218.13868	163.6
[M+K]+	239.06802	151.0
[M+H-H2O]+	183.10212	139.6
[M+HCOO]-	245.10306	164.8
[M+CH3COO]-	259.11871	187.3
[M+Na-2H]-	221.07953	144.8
[M]+	200.10431	148.5
[M]-	200.10541	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe