CID 6455146

Fema no. 2574

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCCCC1COC(=O)CO1

InChI

InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3

InChIKey

KBOAQIXMCPQXIP-UHFFFAOYSA-N

Compound name

5-hexyl-1,4-dioxan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 34
Patents: 186.1256 Da
Monoisotopic Mass: 2.7
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]+	187.132876	142.4
[M+Na]+	209.114818	147.5
[M-H]-	185.118324	146.3
[M+NH4]+	204.159423	159.5
[M+K]+	225.088758	148.9
[M+H-H2O]+	169.122860	136.5
[M+HCOO]-	231.123801	161.3
[M+CH3COO]-	245.139451	181.9
[M+Na-2H]-	207.100266	148.4
[M]+	186.12505142	143.6
[M]-	186.12614858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe