CID 32971

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

Structural Information

Molecular Formula
C14H6Cl2N4O5
SMILES
C1=CC(=C(C=C1C2=NN=C(O2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C14H6Cl2N4O5/c15-9-3-1-7(5-11(9)19(21)22)13-17-18-14(25-13)8-2-4-10(16)12(6-8)20(23)24/h1-6H
InChIKey
XDJOUQBOFCTFFW-UHFFFAOYSA-N
Compound name
2,5-bis(4-chloro-3-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

379.97153 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.97881 187.2
[M+Na]+ 402.96075 193.7
[M-H]- 378.96425 194.2
[M+NH4]+ 398.00535 195.0
[M+K]+ 418.93469 181.9
[M+H-H2O]+ 362.96879 187.0
[M+HCOO]- 424.96973 200.7
[M+CH3COO]- 438.98538 203.2
[M+Na-2H]- 400.94620 193.2
[M]+ 379.97098 188.9
[M]- 379.97208 188.9
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