CID 5273337

4,6-dibromo-2-(4-nitrophenyl)sulfanyl-1h-benzimidazole

Structural Information

Molecular Formula
C13H7Br2N3O2S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=NC3=C(N2)C=C(C=C3Br)Br
InChI
InChI=1S/C13H7Br2N3O2S/c14-7-5-10(15)12-11(6-7)16-13(17-12)21-9-3-1-8(2-4-9)18(19)20/h1-6H,(H,16,17)
InChIKey
FORKMPTXYVXJDN-UHFFFAOYSA-N
Compound name
4,6-dibromo-2-(4-nitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.86258 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.86986 157.4
[M+Na]+ 449.85180 169.5
[M-H]- 425.85530 165.6
[M+NH4]+ 444.89640 172.5
[M+K]+ 465.82574 149.9
[M+H-H2O]+ 409.85984 168.6
[M+HCOO]- 471.86078 169.9
[M+CH3COO]- 485.87643 213.0
[M+Na-2H]- 447.83725 164.9
[M]+ 426.86203 193.6
[M]- 426.86313 193.6
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

No patent data available for this compound.