CID 460063

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

Structural Information

Molecular Formula
C21H13N5O3
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CC=C3C4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H13N5O3/c27-26(28)14-10-11-17-18(12-14)23-19(22-17)15-8-4-5-9-16(15)21-25-24-20(29-21)13-6-2-1-3-7-13/h1-12H,(H,22,23)
InChIKey
ACGDMESLGRRCJG-UHFFFAOYSA-N
Compound name
2-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.10184 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10912 184.8
[M+Na]+ 406.09106 192.9
[M-H]- 382.09456 194.6
[M+NH4]+ 401.13566 191.6
[M+K]+ 422.06500 182.7
[M+H-H2O]+ 366.09910 177.7
[M+HCOO]- 428.10004 204.8
[M+CH3COO]- 442.11569 209.8
[M+Na-2H]- 404.07651 191.1
[M]+ 383.10129 184.6
[M]- 383.10239 184.6
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.