CID 198388

60028-07-1

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCCC12COC(OC1)OC2

InChI

InChI=1S/C8H14O3/c1-2-3-8-4-9-7(10-5-8)11-6-8/h7H,2-6H2,1H3

InChIKey

OJHDPDDCXDBZOQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 158.0943 Da
Monoisotopic Mass: 1.1
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]+	159.10158	128.7
[M+Na]+	181.08352	133.8
[M-H]-	157.08702	127.7
[M+NH4]+	176.12812	152.0
[M+K]+	197.05746	136.6
[M+H-H2O]+	141.09156	124.2
[M+HCOO]-	203.09250	139.1
[M+CH3COO]-	217.10815	140.9
[M+Na-2H]-	179.06897	144.6
[M]+	158.09375	133.6
[M]-	158.09485	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe