CID 19862193

3-nitrooxane

Structural Information

Molecular Formula
C5H9NO3
SMILES
C1CC(COC1)[N+](=O)[O-]
InChI
InChI=1S/C5H9NO3/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2
InChIKey
MZOPMSWJGGRPRP-UHFFFAOYSA-N
Compound name
3-nitrooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

131.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.06552 123.8
[M+Na]+ 154.04746 128.7
[M-H]- 130.05096 127.5
[M+NH4]+ 149.09206 143.3
[M+K]+ 170.02140 126.2
[M+H-H2O]+ 114.05550 123.1
[M+HCOO]- 176.05644 145.9
[M+CH3COO]- 190.07209 163.7
[M+Na-2H]- 152.03291 132.9
[M]+ 131.05769 119.0
[M]- 131.05879 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