CID 83577

Hexyl acetoacetate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3

InChIKey

QNZLAXONNWOLJY-UHFFFAOYSA-N

Compound name

hexyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 715
Patents: 186.1256 Da
Monoisotopic Mass: 2.2
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]+	187.132876	143.9
[M+Na]+	209.114818	149.7
[M-H]-	185.118324	143.7
[M+NH4]+	204.159423	163.8
[M+K]+	225.088758	149.6
[M+H-H2O]+	169.122860	138.7
[M+HCOO]-	231.123801	165.6
[M+CH3COO]-	245.139451	184.4
[M+Na-2H]-	207.100266	146.4
[M]+	186.12505142	148.4
[M]-	186.12614858	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe