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

11
Patents

191.0331 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.04038 134.9
[M+Na]+ 214.02232 143.3
[M-H]- 190.02582 140.4
[M+NH4]+ 209.06692 151.0
[M+K]+ 229.99626 138.5
[M+H-H2O]+ 174.03036 131.5
[M+HCOO]- 236.03130 159.8
[M+CH3COO]- 250.04695 174.0
[M+Na-2H]- 212.00777 145.2
[M]+ 191.03255 134.6
[M]- 191.03365 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.