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

99
Patents

234.13683 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 153.3
[M+Na]+ 257.12605 159.6
[M-H]- 233.12955 158.5
[M+NH4]+ 252.17065 168.3
[M+K]+ 273.09999 158.8
[M+H-H2O]+ 217.13409 145.0
[M+HCOO]- 279.13503 168.7
[M+CH3COO]- 293.15068 164.7
[M+Na-2H]- 255.11150 157.6
[M]+ 234.13628 151.6
[M]- 234.13738 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe