CID 2774286

3-(3-nitrophenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C8H5N3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NOC=N2
InChI
InChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H
InChIKey
BXMPGUQFWQUYRY-UHFFFAOYSA-N
Compound name
3-(3-nitrophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

191.0331 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.040376 134.9
[M+Na]+ 214.022318 143.3
[M-H]- 190.025824 140.4
[M+NH4]+ 209.066923 151.0
[M+K]+ 229.996258 138.5
[M+H-H2O]+ 174.030360 131.5
[M+HCOO]- 236.031301 159.8
[M+CH3COO]- 250.046951 174.0
[M+Na-2H]- 212.007766 145.2
[M]+ 191.03255142 134.6
[M]- 191.03364858 134.6
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