CID 42597524

Chembl475242

Structural Information

Molecular Formula
C18H16ClN3O2
SMILES
C1CCC(C1)N2C3=C(C=C(C=C3)Cl)N=C2C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H16ClN3O2/c19-13-8-9-17-16(11-13)20-18(21(17)14-5-1-2-6-14)12-4-3-7-15(10-12)22(23)24/h3-4,7-11,14H,1-2,5-6H2
InChIKey
CDSLFIRTOWWLCO-UHFFFAOYSA-N
Compound name
5-chloro-1-cyclopentyl-2-(3-nitrophenyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0931 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.100376 181.0
[M+Na]+ 364.082318 188.7
[M-H]- 340.085824 189.3
[M+NH4]+ 359.126923 195.7
[M+K]+ 380.056258 178.3
[M+H-H2O]+ 324.090360 176.3
[M+HCOO]- 386.091301 198.4
[M+CH3COO]- 400.106951 203.2
[M+Na-2H]- 362.067766 183.4
[M]+ 341.09255142 180.9
[M]- 341.09364858 180.9
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.