CID 1807

5-bromo-5-nitro-1,3-dioxane

Structural Information

Molecular Formula
C4H6BrNO4
SMILES
C1C(COCO1)([N+](=O)[O-])Br
InChI
InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2
InChIKey
XVBRCOKDZVQYAY-UHFFFAOYSA-N
Compound name
5-bromo-5-nitro-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

10141
Patents

210.94801 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.95529 134.7
[M+Na]+ 233.93723 143.9
[M-H]- 209.94073 141.8
[M+NH4]+ 228.98183 155.1
[M+K]+ 249.91117 133.9
[M+H-H2O]+ 193.94527 139.9
[M+HCOO]- 255.94621 153.9
[M+CH3COO]- 269.96186 173.8
[M+Na-2H]- 231.92268 147.1
[M]+ 210.94746 151.5
[M]- 210.94856 151.5
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