CID 120794

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

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CC12COC(OC1)OC2

InChI

InChI=1S/C6H10O3/c1-6-2-7-5(8-3-6)9-4-6/h5H,2-4H2,1H3

InChIKey

IVYGPMQYLKQFNP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 124
Patents: 130.06299 Da
Monoisotopic Mass: 0.2
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]+	131.070266	119.0
[M+Na]+	153.052208	124.9
[M-H]-	129.055714	118.4
[M+NH4]+	148.096813	143.4
[M+K]+	169.026148	128.2
[M+H-H2O]+	113.060250	114.8
[M+HCOO]-	175.061191	130.1
[M+CH3COO]-	189.076841	132.0
[M+Na-2H]-	151.037656	136.0
[M]+	130.06244142	123.2
[M]-	130.06353858	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe