CID 5273340

4,5,6,7-tetrabromo-2-(4-nitrophenyl)sulfanyl-1h-benzimidazole

Structural Information

Molecular Formula
C13H5Br4N3O2S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=NC3=C(N2)C(=C(C(=C3Br)Br)Br)Br
InChI
InChI=1S/C13H5Br4N3O2S/c14-7-8(15)10(17)12-11(9(7)16)18-13(19-12)23-6-3-1-5(2-4-6)20(21)22/h1-4H,(H,18,19)
InChIKey
FCJBXQGECCSMAI-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrabromo-2-(4-nitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.6836 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.69088 161.2
[M+Na]+ 605.67282 167.7
[M-H]- 581.67632 166.1
[M+NH4]+ 600.71742 169.7
[M+K]+ 621.64676 153.8
[M+H-H2O]+ 565.68086 180.6
[M+HCOO]- 627.68180 165.3
[M+CH3COO]- 641.69745 240.9
[M+Na-2H]- 603.65827 163.6
[M]+ 582.68305 201.7
[M]- 582.68415 201.7
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.