CID 68774

Benclonidine

Structural Information

Molecular Formula

C₁₆H₁₃Cl₂N₃O

SMILES

C1CN(C(=N1)NC2=C(C=CC=C2Cl)Cl)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)

InChIKey

YHEMKMZUJKPOCO-UHFFFAOYSA-N

Compound name

[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 104
Patents: 333.04358 Da
Monoisotopic Mass: 4.0
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]+	334.050856	175.2
[M+Na]+	356.032798	184.1
[M-H]-	332.036304	181.6
[M+NH4]+	351.077403	188.8
[M+K]+	372.006738	176.7
[M+H-H2O]+	316.040840	166.0
[M+HCOO]-	378.041781	187.4
[M+CH3COO]-	392.057431	185.6
[M+Na-2H]-	354.018246	176.5
[M]+	333.04303142	176.6
[M]-	333.04412858	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe