CID 12839332

4-(bromomethyl)-1,3-dioxane

Structural Information

Molecular Formula
C5H9BrO2
SMILES
C1COCOC1CBr
InChI
InChI=1S/C5H9BrO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKey
DRYWJFPCWJYCEW-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

179.97859 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 130.9
[M+Na]+ 202.96781 140.1
[M-H]- 178.97131 137.7
[M+NH4]+ 198.01241 151.6
[M+K]+ 218.94175 133.5
[M+H-H2O]+ 162.97585 131.6
[M+HCOO]- 224.97679 148.6
[M+CH3COO]- 238.99244 175.5
[M+Na-2H]- 200.95326 140.8
[M]+ 179.97804 147.8
[M]- 179.97914 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