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]+ 134.04478 122.5
[M+Na]+ 156.02672 127.9
[M-H]- 132.03022 127.1
[M+NH4]+ 151.07132 140.6
[M+K]+ 172.00066 126.8
[M+H-H2O]+ 116.03476 121.8
[M+HCOO]- 178.03570 144.2
[M+CH3COO]- 192.05135 163.0
[M+Na-2H]- 154.01217 133.3
[M]+ 133.03695 119.5
[M]- 133.03805 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.