CID 455379

Chembl7179

Structural Information

Molecular Formula

C₁₉H₂₃N₃O₂

SMILES

CC1=CC(=CC(=C1OC)C)C(=O)N2CCN(CC2)C3=CC=CC=N3

InChI

InChI=1S/C19H23N3O2/c1-14-12-16(13-15(2)18(14)24-3)19(23)22-10-8-21(9-11-22)17-6-4-5-7-20-17/h4-7,12-13H,8-11H2,1-3H3

InChIKey

VGFSMSVRPCFSMU-UHFFFAOYSA-N

Compound name

(4-methoxy-3,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 325.17902 Da
Monoisotopic Mass: 2.9
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]+	326.186296	180.7
[M+Na]+	348.168238	186.9
[M-H]-	324.171744	185.8
[M+NH4]+	343.212843	190.2
[M+K]+	364.142178	182.0
[M+H-H2O]+	308.176280	169.1
[M+HCOO]-	370.177221	195.7
[M+CH3COO]-	384.192871	210.2
[M+Na-2H]-	346.153686	181.4
[M]+	325.17847142	178.9
[M]-	325.17956858	178.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.