CID 724128

Chembl1346687

Structural Information

Molecular Formula
C18H19N3O2
SMILES
CC1=CC=CC=C1OCC(=O)NCCC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C18H19N3O2/c1-13-6-2-5-9-16(13)23-12-18(22)19-11-10-17-20-14-7-3-4-8-15(14)21-17/h2-9H,10-12H2,1H3,(H,19,22)(H,20,21)
InChIKey
NTAOUIIDZHRJHI-UHFFFAOYSA-N
Compound name
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

4
Patents

309.14774 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.155016 171.9
[M+Na]+ 332.136958 179.4
[M-H]- 308.140464 175.8
[M+NH4]+ 327.181563 185.6
[M+K]+ 348.110898 173.7
[M+H-H2O]+ 292.145000 162.6
[M+HCOO]- 354.145941 193.4
[M+CH3COO]- 368.161591 204.8
[M+Na-2H]- 330.122406 176.8
[M]+ 309.14719142 174.0
[M]- 309.14828858 174.0
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