CID 456568

Schembl11021483

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₂

SMILES

CN1CCN(CC1)CC(=C)C(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C16H22N2O2/c1-13(12-18-10-8-17(2)9-11-18)16(19)14-4-6-15(20-3)7-5-14/h4-7H,1,8-12H2,2-3H3

InChIKey

ZFVNAZBJOBDRJB-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 274.16812 Da
Monoisotopic Mass: 1.8
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]+	275.17540	166.1
[M+Na]+	297.15734	170.5
[M-H]-	273.16084	168.9
[M+NH4]+	292.20194	179.0
[M+K]+	313.13128	167.3
[M+H-H2O]+	257.16538	156.8
[M+HCOO]-	319.16632	181.5
[M+CH3COO]-	333.18197	200.8
[M+Na-2H]-	295.14279	166.4
[M]+	274.16757	163.5
[M]-	274.16867	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe