CID 42597286

Chembl472627

Structural Information

Molecular Formula
C20H20ClN3O3
SMILES
CCOC1=C(C=C2C(=C1)N(C(=N2)C3=CC(=CC=C3)[N+](=O)[O-])C4CCCC4)Cl
InChI
InChI=1S/C20H20ClN3O3/c1-2-27-19-12-18-17(11-16(19)21)22-20(23(18)14-7-3-4-8-14)13-6-5-9-15(10-13)24(25)26/h5-6,9-12,14H,2-4,7-8H2,1H3
InChIKey
RHWALEZTJQLJAB-UHFFFAOYSA-N
Compound name
5-chloro-1-cyclopentyl-6-ethoxy-2-(3-nitrophenyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.11932 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12660 193.4
[M+Na]+ 408.10854 200.8
[M-H]- 384.11204 201.9
[M+NH4]+ 403.15314 206.5
[M+K]+ 424.08248 190.6
[M+H-H2O]+ 368.11658 188.5
[M+HCOO]- 430.11752 210.3
[M+CH3COO]- 444.13317 212.2
[M+Na-2H]- 406.09399 194.4
[M]+ 385.11877 195.7
[M]- 385.11987 195.7
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.