CID 3042598

60028-24-2

Structural Information

Molecular Formula

C₇H₁₁ClO₃

SMILES

CC12COC(OC1)(OC2)CCl

InChI

InChI=1S/C7H11ClO3/c1-6-3-9-7(2-8,10-4-6)11-5-6/h2-5H2,1H3

InChIKey

HQWHULPMMGXKKB-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.03967 Da
Monoisotopic Mass: 0.7
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]+	179.04695	133.9
[M+Na]+	201.02889	145.6
[M+NH4]+	196.07349	147.7
[M+K]+	217.00283	136.0
[M-H]-	177.03239	136.0
[M+Na-2H]-	199.01434	134.5
[M]+	178.03912	136.9
[M]-	178.04022	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.