CID 19894303

2-(bromomethyl)-1,4-dioxane

Structural Information

Molecular Formula
C5H9BrO2
SMILES
C1COC(CO1)CBr
InChI
InChI=1S/C5H9BrO2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
InChIKey
YTHQREFZXMNKRR-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,4-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

179.97859 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.985866 130.9
[M+Na]+ 202.967808 140.1
[M-H]- 178.971314 137.7
[M+NH4]+ 198.012413 151.6
[M+K]+ 218.941748 133.5
[M+H-H2O]+ 162.975850 131.6
[M+HCOO]- 224.976791 148.6
[M+CH3COO]- 238.992441 175.5
[M+Na-2H]- 200.953256 140.8
[M]+ 179.97804142 147.8
[M]- 179.97913858 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe