CID 763198

1-methyl-4-(3,4-methylenedioxybenzyl)piperazine

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C13H18N2O2/c1-14-4-6-15(7-5-14)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8H,4-7,9-10H2,1H3

InChIKey

QCJDACRQEXDUKB-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 97
Patents: 234.13683 Da
Monoisotopic Mass: 1.6
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]+	235.14411	153.7
[M+Na]+	257.12605	166.4
[M+NH4]+	252.17065	162.3
[M+K]+	273.09999	162.0
[M-H]-	233.12955	159.4
[M+Na-2H]-	255.11150	158.2
[M]+	234.13628	157.1
[M]-	234.13738	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe