CID 201863

Chembl4061700

Structural Information

Molecular Formula

C₁₄H₂₂N₂O

SMILES

CN1CCN(CC1)C(CC2=CC=CC=C2)CO

InChI

InChI=1S/C14H22N2O/c1-15-7-9-16(10-8-15)14(12-17)11-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3

InChIKey

KAFRFBDJOILROW-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)-3-phenylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.17322 Da
Monoisotopic Mass: 1.4
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]+	235.18050	157.4
[M+Na]+	257.16244	161.1
[M-H]-	233.16594	158.6
[M+NH4]+	252.20704	171.3
[M+K]+	273.13638	157.6
[M+H-H2O]+	217.17048	148.4
[M+HCOO]-	279.17142	172.5
[M+CH3COO]-	293.18707	189.8
[M+Na-2H]-	255.14789	160.1
[M]+	234.17267	152.5
[M]-	234.17377	152.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.