CID 135702948

3-(4-nitrophenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Structural Information

Molecular Formula
C8H5N3O4
SMILES
C1=CC(=CC=C1C2=NOC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C8H5N3O4/c12-8-9-7(10-15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,9,10,12)
InChIKey
PEVIRNTUXQYRDH-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

207.028 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.035276 137.5
[M+Na]+ 230.017218 146.5
[M-H]- 206.020724 142.1
[M+NH4]+ 225.061823 152.4
[M+K]+ 245.991158 140.6
[M+H-H2O]+ 190.025260 134.4
[M+HCOO]- 252.026201 161.3
[M+CH3COO]- 266.041851 173.6
[M+Na-2H]- 228.002666 146.9
[M]+ 207.02745142 136.4
[M]- 207.02854858 136.4
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