CID 5273342

4,5,6,7-tetrabromo-2-(3,5-dinitrophenyl)sulfanyl-1h-benzimidazole

Structural Information

Molecular Formula
C13H4Br4N4O4S
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])SC2=NC3=C(N2)C(=C(C(=C3Br)Br)Br)Br)[N+](=O)[O-]
InChI
InChI=1S/C13H4Br4N4O4S/c14-7-8(15)10(17)12-11(9(7)16)18-13(19-12)26-6-2-4(20(22)23)1-5(3-6)21(24)25/h1-3H,(H,18,19)
InChIKey
DWONLKIDHUGJOR-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrabromo-2-(3,5-dinitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.6687 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.67598 179.3
[M+Na]+ 650.65792 184.3
[M-H]- 626.66142 183.8
[M+NH4]+ 645.70252 186.1
[M+K]+ 666.63186 169.1
[M+H-H2O]+ 610.66596 197.6
[M+HCOO]- 672.66690 182.8
[M+CH3COO]- 686.68255 241.8
[M+Na-2H]- 648.64337 180.6
[M]+ 627.66815 218.6
[M]- 627.66925 218.6
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.