CID 198395

4-ethyl-1-propyl-2,6,7-trioxabicyclo(2.2.2)octane

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCC12OCC(CO1)(CO2)CC

InChI

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

InChIKey

QPCFRQLECKVSKV-UHFFFAOYSA-N

Compound name

4-ethyl-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 186.1256 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]+	187.132876	138.6
[M+Na]+	209.114818	143.9
[M-H]-	185.118324	137.5
[M+NH4]+	204.159423	162.6
[M+K]+	225.088758	146.2
[M+H-H2O]+	169.122860	133.6
[M+HCOO]-	231.123801	148.1
[M+CH3COO]-	245.139451	150.2
[M+Na-2H]-	207.100266	154.1
[M]+	186.12505142	144.4
[M]-	186.12614858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe