CID 460055

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

Structural Information

Molecular Formula
C21H12ClN5O3
SMILES
C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])C4=NN=C(O4)C5=CC=CC=C5Cl
InChI
InChI=1S/C21H12ClN5O3/c22-16-8-4-3-7-15(16)21-26-25-20(30-21)14-6-2-1-5-13(14)19-23-17-10-9-12(27(28)29)11-18(17)24-19/h1-11H,(H,23,24)
InChIKey
AJFGQDRYQBOVIO-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.06287 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07015 194.8
[M+Na]+ 440.05209 203.9
[M-H]- 416.05559 204.2
[M+NH4]+ 435.09669 201.2
[M+K]+ 456.02603 192.9
[M+H-H2O]+ 400.06013 187.6
[M+HCOO]- 462.06107 209.8
[M+CH3COO]- 476.07672 214.3
[M+Na-2H]- 438.03754 199.3
[M]+ 417.06232 197.2
[M]- 417.06342 197.2
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.