CID 460062

1h-benzimidazole, 5-nitro-2-[2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-

Structural Information

Molecular Formula
C21H12N6O5
SMILES
C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])C4=NN=C(O4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H12N6O5/c28-26(29)13-7-5-12(6-8-13)20-24-25-21(32-20)16-4-2-1-3-15(16)19-22-17-10-9-14(27(30)31)11-18(17)23-19/h1-11H,(H,22,23)
InChIKey
OTCBYQAIAQQWRX-UHFFFAOYSA-N
Compound name
2-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.0869 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09418 194.3
[M+Na]+ 451.07612 199.1
[M-H]- 427.07962 204.2
[M+NH4]+ 446.12072 197.7
[M+K]+ 467.05006 186.0
[M+H-H2O]+ 411.08416 190.8
[M+HCOO]- 473.08510 213.8
[M+CH3COO]- 487.10075 213.2
[M+Na-2H]- 449.06157 203.1
[M]+ 428.08635 192.0
[M]- 428.08745 192.0
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.