CID 457010

Chembl335642

Structural Information

Molecular Formula

C₁₉H₁₇ClN₂O

SMILES

C1C2=CC=CC=C2C(O1)(CC3=CC=C(C=C3)Cl)CN4C=CN=C4

InChI

InChI=1S/C19H17ClN2O/c20-17-7-5-15(6-8-17)11-19(13-22-10-9-21-14-22)18-4-2-1-3-16(18)12-23-19/h1-10,14H,11-13H2

InChIKey

QBBKCKCXBCFCPK-UHFFFAOYSA-N

Compound name

1-[[1-[(4-chlorophenyl)methyl]-3H-2-benzofuran-1-yl]methyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 324.10294 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.110216	176.0
[M+Na]+	347.092158	185.7
[M-H]-	323.095664	184.7
[M+NH4]+	342.136763	193.1
[M+K]+	363.066098	179.8
[M+H-H2O]+	307.100200	166.8
[M+HCOO]-	369.101141	191.9
[M+CH3COO]-	383.116791	187.6
[M+Na-2H]-	345.077606	178.7
[M]+	324.10239142	179.2
[M]-	324.10348858	179.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.