CID 136885

3-nitro-4,5-dihydroisoxazole

Structural Information

Molecular Formula
C3H4N2O3
SMILES
C1CON=C1[N+](=O)[O-]
InChI
InChI=1S/C3H4N2O3/c6-5(7)3-1-2-8-4-3/h1-2H2
InChIKey
FXCSVYLFCWALFV-UHFFFAOYSA-N
Compound name
3-nitro-4,5-dihydro-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

116.022194 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.02947 117.3
[M+Na]+ 139.01141 125.0
[M-H]- 115.01492 120.5
[M+NH4]+ 134.05602 138.0
[M+K]+ 154.98535 122.6
[M+H-H2O]+ 99.019454 116.3
[M+HCOO]- 161.02040 142.3
[M+CH3COO]- 175.03604 158.9
[M+Na-2H]- 136.99686 127.5
[M]+ 116.02165 115.4
[M]- 116.02274 115.4
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