CID 126720627

Chembl3754317

Structural Information

Molecular Formula
C21H23N3O2
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)N4CCCCC4
InChI
InChI=1S/C21H23N3O2/c1-2-26-21(25)16-8-11-18-19(14-16)23-20(22-18)15-6-9-17(10-7-15)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23)
InChIKey
RHCRUCFKSJDMPS-UHFFFAOYSA-N
Compound name
ethyl 2-(4-piperidin-1-ylphenyl)-3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

349.17902 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.186296 184.6
[M+Na]+ 372.168238 190.6
[M-H]- 348.171744 189.4
[M+NH4]+ 367.212843 194.9
[M+K]+ 388.142178 183.9
[M+H-H2O]+ 332.176280 173.4
[M+HCOO]- 394.177221 199.4
[M+CH3COO]- 408.192871 193.0
[M+Na-2H]- 370.153686 185.5
[M]+ 349.17847142 182.2
[M]- 349.17956858 182.2
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.