CID 155388

70636-88-3

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC12OCC(CO1)(CO2)C(C)(C)C

InChI

InChI=1S/C10H18O3/c1-8(2,3)10-5-11-9(4,12-6-10)13-7-10/h5-7H2,1-4H3

InChIKey

RFOOWUVDJFJZDN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 Da
Monoisotopic Mass: 1.6
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]+	187.132876	140.3
[M+Na]+	209.114818	146.1
[M-H]-	185.118324	139.4
[M+NH4]+	204.159423	164.6
[M+K]+	225.088758	149.0
[M+H-H2O]+	169.122860	136.3
[M+HCOO]-	231.123801	148.3
[M+CH3COO]-	245.139451	152.0
[M+Na-2H]-	207.100266	156.9
[M]+	186.12505142	145.7
[M]-	186.12614858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.