CID 13056828

5-nitro-1,3-dioxane

Structural Information

Molecular Formula
C4H7NO4
SMILES
C1C(COCO1)[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c6-5(7)4-1-8-3-9-2-4/h4H,1-3H2
InChIKey
WAYGJJPORXLBHU-UHFFFAOYSA-N
Compound name
5-nitro-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

133.0375 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.044776 122.5
[M+Na]+ 156.026718 127.9
[M-H]- 132.030224 127.1
[M+NH4]+ 151.071323 140.6
[M+K]+ 172.000658 126.8
[M+H-H2O]+ 116.034760 121.8
[M+HCOO]- 178.035701 144.2
[M+CH3COO]- 192.051351 163.0
[M+Na-2H]- 154.012166 133.3
[M]+ 133.03695142 119.5
[M]- 133.03804858 119.5
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