CID 198389

4-isopropyl-2,6,7-trioxabicyclo(2.2.2)octane

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC(C)C12COC(OC1)OC2

InChI

InChI=1S/C8H14O3/c1-6(2)8-3-9-7(10-4-8)11-5-8/h6-7H,3-5H2,1-2H3

InChIKey

LMKWORGIZSUREG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 158.0943 Da
Monoisotopic Mass: 1.0
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]+	159.10158	132.4
[M+Na]+	181.08352	142.6
[M+NH4]+	176.12812	144.3
[M+K]+	197.05746	136.0
[M-H]-	157.08702	134.2
[M+Na-2H]-	179.06897	130.7
[M]+	158.09375	134.5
[M]-	158.09485	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe