CID 3006874

Chembl3305021

Structural Information

Molecular Formula

C₁₉H₁₇Cl₃N₂O

SMILES

C1=CC=C(C(=C1)OCCC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl

InChI

InChI=1S/C19H17Cl3N2O/c20-15-5-6-16(18(22)11-15)14(12-24-9-8-23-13-24)7-10-25-19-4-2-1-3-17(19)21/h1-6,8-9,11,13-14H,7,10,12H2

InChIKey

HPLXCCVMVXHFNV-UHFFFAOYSA-N

Compound name

1-[4-(2-chlorophenoxy)-2-(2,4-dichlorophenyl)butyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 394.04065 Da
Monoisotopic Mass: 5.6
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]+	395.04793	188.4
[M+Na]+	417.02987	197.2
[M-H]-	393.03337	193.0
[M+NH4]+	412.07447	199.8
[M+K]+	433.00381	189.1
[M+H-H2O]+	377.03791	178.6
[M+HCOO]-	439.03885	194.0
[M+CH3COO]-	453.05450	197.2
[M+Na-2H]-	415.01532	187.5
[M]+	394.04010	193.7
[M]-	394.04120	193.7

Literature stripe

literature stripe

Patent stripe

patents stripe