CID 460054

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

Structural Information

Molecular Formula
C21H12BrN5O3
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)Br
InChI
InChI=1S/C21H12BrN5O3/c22-13-7-5-12(6-8-13)20-25-26-21(30-20)16-4-2-1-3-15(16)19-23-17-10-9-14(27(28)29)11-18(17)24-19/h1-11H,(H,23,24)
InChIKey
JVTISMTUGPRWHA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-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

461.01236 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.01964 198.1
[M+Na]+ 484.00158 208.8
[M-H]- 460.00508 210.3
[M+NH4]+ 479.04618 206.4
[M+K]+ 499.97552 193.3
[M+H-H2O]+ 444.00962 198.4
[M+HCOO]- 506.01056 216.0
[M+CH3COO]- 520.02621 218.5
[M+Na-2H]- 481.98703 204.1
[M]+ 461.01181 217.2
[M]- 461.01291 217.2
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.