CID 667497

Pexantel

Structural Information

Molecular Formula

C₁₂H₂₂N₂O

SMILES

CN1CCN(CC1)C(=O)C2CCCCC2

InChI

InChI=1S/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3

InChIKey

FRSIMZWJVMLPAI-UHFFFAOYSA-N

Compound name

cyclohexyl-(4-methylpiperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 113
Patents: 210.17322 Da
Monoisotopic Mass: 1.6
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]+	211.180496	152.6
[M+Na]+	233.162438	154.8
[M-H]-	209.165944	154.5
[M+NH4]+	228.207043	167.9
[M+K]+	249.136378	152.9
[M+H-H2O]+	193.170480	143.7
[M+HCOO]-	255.171421	165.6
[M+CH3COO]-	269.187071	186.1
[M+Na-2H]-	231.147886	153.6
[M]+	210.17267142	143.7
[M]-	210.17376858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe