CID 5320618

Piperanine

Structural Information

Molecular Formula

C₁₇H₂₁NO₃

SMILES

C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+

InChIKey

QHWOFMXDKFORMO-XVNBXDOJSA-N

Compound name

(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 157
Patents: 287.15213 Da
Monoisotopic Mass: 3.1
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]+	288.15941	168.7
[M+Na]+	310.14135	172.6
[M-H]-	286.14485	174.5
[M+NH4]+	305.18595	182.3
[M+K]+	326.11529	170.9
[M+H-H2O]+	270.14939	160.7
[M+HCOO]-	332.15033	183.6
[M+CH3COO]-	346.16598	198.1
[M+Na-2H]-	308.12680	170.7
[M]+	287.15158	166.7
[M]-	287.15268	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe