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]+ 350.18630 184.6
[M+Na]+ 372.16824 190.6
[M-H]- 348.17174 189.4
[M+NH4]+ 367.21284 194.9
[M+K]+ 388.14218 183.9
[M+H-H2O]+ 332.17628 173.4
[M+HCOO]- 394.17722 199.4
[M+CH3COO]- 408.19287 193.0
[M+Na-2H]- 370.15369 185.5
[M]+ 349.17847 182.2
[M]- 349.17957 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

literature stripe

Patent stripe

patents stripe