CID 15654674

Methyl 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1h-benzimidazole-7-carboxylate

Structural Information

Molecular Formula
C25H21N3O3
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OC
InChI
InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
InChIKey
KSXLHOFDCDKQLH-UHFFFAOYSA-N
Compound name
methyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

411.1583 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.16558 204.2
[M+Na]+ 434.14752 215.4
[M-H]- 410.15102 209.7
[M+NH4]+ 429.19212 212.8
[M+K]+ 450.12146 206.1
[M+H-H2O]+ 394.15556 186.4
[M+HCOO]- 456.15650 220.6
[M+CH3COO]- 470.17215 211.9
[M+Na-2H]- 432.13297 203.9
[M]+ 411.15775 204.1
[M]- 411.15885 204.1
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