CID 3042597

60028-14-0

Structural Information

Molecular Formula

C₇H₁₁BrO₃

SMILES

CC12OCC(CO1)(CO2)CBr

InChI

InChI=1S/C7H11BrO3/c1-6-9-3-7(2-8,4-10-6)5-11-6/h2-5H2,1H3

InChIKey

WPGSZUVGMJRWTA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 221.98917 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]+	222.996446	136.9
[M+Na]+	244.978388	146.1
[M-H]-	220.981894	138.9
[M+NH4]+	240.022993	162.6
[M+K]+	260.952328	141.2
[M+H-H2O]+	204.986430	138.6
[M+HCOO]-	266.987371	145.8
[M+CH3COO]-	281.003021	150.7
[M+Na-2H]-	242.963836	154.0
[M]+	221.98862142	159.7
[M]-	221.98971858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe