CID 5273335

4,6-dichloro-2-(2,4-dinitrophenyl)sulfanyl-1h-benzimidazole

Structural Information

Molecular Formula
C13H6Cl2N4O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=NC3=C(N2)C=C(C=C3Cl)Cl
InChI
InChI=1S/C13H6Cl2N4O4S/c14-6-3-8(15)12-9(4-6)16-13(17-12)24-11-2-1-7(18(20)21)5-10(11)19(22)23/h1-5H,(H,16,17)
InChIKey
CBUCSPVZNHLNSR-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-(2,4-dinitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.94867 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.95595 181.8
[M+Na]+ 406.93789 189.1
[M-H]- 382.94139 185.4
[M+NH4]+ 401.98249 192.1
[M+K]+ 422.91183 174.8
[M+H-H2O]+ 366.94593 184.0
[M+HCOO]- 428.94687 190.3
[M+CH3COO]- 442.96252 200.3
[M+Na-2H]- 404.92334 187.3
[M]+ 383.94812 183.4
[M]- 383.94922 183.4
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.