CID 303683

5695-63-6

Structural Information

Molecular Formula
C5H9BrO2
SMILES
C1COC(OC1)CBr
InChI
InChI=1S/C5H9BrO2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2
InChIKey
QAURNRYFMGYNRF-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

179.97859 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe