CID 11010401

89276-36-8

Structural Information

Molecular Formula

C₉H₁₅BrO₃

SMILES

CC12COC(OC1)(OC2)CCCBr

InChI

InChI=1S/C9H15BrO3/c1-8-5-11-9(12-6-8,13-7-8)3-2-4-10/h2-7H2,1H3

InChIKey

DFJXYKOFAJADLL-UHFFFAOYSA-N

Compound name

1-(3-bromopropyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 250.02046 Da
Monoisotopic Mass: 1.5
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]+	251.02774	153.3
[M+Na]+	273.00968	154.3
[M+NH4]+	268.05428	161.9
[M+K]+	288.98362	151.3
[M-H]-	249.01318	153.5
[M+Na-2H]-	270.99513	150.1
[M]+	250.01991	152.7
[M]-	250.02101	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe