CID 94426

1-piperonylpiperazine

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

C1CN(CCN1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2

InChIKey

NBOOZXVYXHATOW-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)piperazine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 20
References: 1406
Patents: 220.12119 Da
Monoisotopic Mass: 1.1
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]+	221.128466	148.3
[M+Na]+	243.110408	153.7
[M-H]-	219.113914	151.9
[M+NH4]+	238.155013	162.8
[M+K]+	259.084348	152.2
[M+H-H2O]+	203.118450	140.2
[M+HCOO]-	265.119391	162.5
[M+CH3COO]-	279.135041	159.1
[M+Na-2H]-	241.095856	153.5
[M]+	220.12064142	144.1
[M]-	220.12173858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe