CID 135765438

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

Structural Information

Molecular Formula
C8H5N3O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NOC(=O)N2
InChI
InChI=1S/C8H5N3O4/c12-8-9-7(10-15-8)5-2-1-3-6(4-5)11(13)14/h1-4H,(H,9,10,12)
InChIKey
COXDLQHDPALXMA-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

207.028 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.03528 137.5
[M+Na]+ 230.01722 146.5
[M-H]- 206.02072 142.1
[M+NH4]+ 225.06182 152.4
[M+K]+ 245.99116 140.6
[M+H-H2O]+ 190.02526 134.4
[M+HCOO]- 252.02620 161.3
[M+CH3COO]- 266.04185 173.6
[M+Na-2H]- 228.00267 146.9
[M]+ 207.02745 136.4
[M]- 207.02855 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

literature stripe

Patent stripe

patents stripe