CID 3053995

70636-94-1

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCC12OCC(CO1)(CO2)C(C)C

InChI

InChI=1S/C11H20O3/c1-4-5-11-12-6-10(7-13-11,8-14-11)9(2)3/h9H,4-8H2,1-3H3

InChIKey

LUMBOKJJSSIFGR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.14125 Da
Monoisotopic Mass: 2.1
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]+	201.14853	147.1
[M+Na]+	223.13047	156.8
[M+NH4]+	218.17507	159.9
[M+K]+	239.10441	147.8
[M-H]-	199.13397	148.8
[M+Na-2H]-	221.11592	146.0
[M]+	200.14070	149.3
[M]-	200.14180	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe