CID 5273334

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

Structural Information

Molecular Formula
C13H7Cl2N3O2S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=NC3=C(N2)C=C(C=C3Cl)Cl
InChI
InChI=1S/C13H7Cl2N3O2S/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
RTEIGBVULHGKPI-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-(4-nitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.9636 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.97088 169.5
[M+Na]+ 361.95282 180.2
[M-H]- 337.95632 173.6
[M+NH4]+ 356.99742 183.7
[M+K]+ 377.92676 168.8
[M+H-H2O]+ 321.96086 167.8
[M+HCOO]- 383.96180 178.0
[M+CH3COO]- 397.97745 197.0
[M+Na-2H]- 359.93827 173.6
[M]+ 338.96305 173.5
[M]- 338.96415 173.5
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.