CID 13971

2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C14H8N4O5
SMILES
C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKey
NXVIYWNQRSLRGX-UHFFFAOYSA-N
Compound name
2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

312.04947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05675 168.6
[M+Na]+ 335.03869 174.1
[M-H]- 311.04219 177.1
[M+NH4]+ 330.08329 177.8
[M+K]+ 351.01263 163.6
[M+H-H2O]+ 295.04673 167.2
[M+HCOO]- 357.04767 192.3
[M+CH3COO]- 371.06332 193.2
[M+Na-2H]- 333.02414 178.3
[M]+ 312.04892 166.3
[M]- 312.05002 166.3
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