CID 155391

70636-99-6

Structural Information

Molecular Formula

C₁₃H₂₄O₃

SMILES

CCCCC12OCC(CO1)(CO2)C(C)(C)C

InChI

InChI=1S/C13H24O3/c1-5-6-7-13-14-8-12(9-15-13,10-16-13)11(2,3)4/h5-10H2,1-4H3

InChIKey

UKDUFUPPQRVJFK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.17255 Da
Monoisotopic Mass: 3.0
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]+	229.179826	154.7
[M+Na]+	251.161768	159.2
[M-H]-	227.165274	153.2
[M+NH4]+	246.206373	177.2
[M+K]+	267.135708	161.4
[M+H-H2O]+	211.169810	150.1
[M+HCOO]-	273.170751	161.5
[M+CH3COO]-	287.186401	194.1
[M+Na-2H]-	249.147216	169.6
[M]+	228.17200142	161.0
[M]-	228.17309858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe