CID 457002

Chembl334362

Structural Information

Molecular Formula

C₁₈H₁₅ClN₂O

SMILES

C1C2=CC=CC=C2C(O1)(CN3C=CN=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H15ClN2O/c19-16-7-5-15(6-8-16)18(12-21-10-9-20-13-21)17-4-2-1-3-14(17)11-22-18/h1-10,13H,11-12H2

InChIKey

AQOOHFNULDBPND-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 310.08728 Da
Monoisotopic Mass: 3.0
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]+	311.09456	171.5
[M+Na]+	333.07650	181.6
[M-H]-	309.08000	180.4
[M+NH4]+	328.12110	189.1
[M+K]+	349.05044	175.9
[M+H-H2O]+	293.08454	162.4
[M+HCOO]-	355.08548	187.7
[M+CH3COO]-	369.10113	183.5
[M+Na-2H]-	331.06195	174.7
[M]+	310.08673	174.4
[M]-	310.08783	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe