CID 198402

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

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCC12OCC(CO1)(CO2)CC

InChI

InChI=1S/C11H20O3/c1-3-5-6-11-12-7-10(4-2,8-13-11)9-14-11/h3-9H2,1-2H3

InChIKey

UACPCNQAIPLTOI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.14125 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]+	201.148526	143.4
[M+Na]+	223.130468	148.2
[M-H]-	199.133974	142.0
[M+NH4]+	218.175073	166.8
[M+K]+	239.104408	150.3
[M+H-H2O]+	183.138510	138.2
[M+HCOO]-	245.139451	152.5
[M+CH3COO]-	259.155101	154.5
[M+Na-2H]-	221.115916	158.3
[M]+	200.14070142	149.5
[M]-	200.14179858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.