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]+	201.148526	144.8
[M+Na]+	223.130468	149.3
[M-H]-	199.133974	143.4
[M+NH4]+	218.175073	168.2
[M+K]+	239.104408	151.9
[M+H-H2O]+	183.138510	139.8
[M+HCOO]-	245.139451	152.8
[M+CH3COO]-	259.155101	155.7
[M+Na-2H]-	221.115916	158.5
[M]+	200.14070142	150.2
[M]-	200.14179858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe