CID 53346564

4-nitrooxane

Structural Information

Molecular Formula
C5H9NO3
SMILES
C1COCCC1[N+](=O)[O-]
InChI
InChI=1S/C5H9NO3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2
InChIKey
NEJGJDRGDXBKGD-UHFFFAOYSA-N
Compound name
4-nitrooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

131.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.065516 123.8
[M+Na]+ 154.047458 128.7
[M-H]- 130.050964 127.5
[M+NH4]+ 149.092063 143.3
[M+K]+ 170.021398 126.2
[M+H-H2O]+ 114.055500 123.1
[M+HCOO]- 176.056441 145.9
[M+CH3COO]- 190.072091 163.7
[M+Na-2H]- 152.032906 132.9
[M]+ 131.05769142 119.0
[M]- 131.05878858 119.0
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