CID 3043403

1-(3,4-methylenedioxybenzyl)-4-(2-propynyl)piperazine

Structural Information

Molecular Formula
C15H18N2O2
SMILES
C#CCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C15H18N2O2/c1-2-5-16-6-8-17(9-7-16)11-13-3-4-14-15(10-13)19-12-18-14/h1,3-4,10H,5-9,11-12H2
InChIKey
YCBCFXZNMNLQDY-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-prop-2-ynylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.13684 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.144116 153.2
[M+Na]+ 281.126058 161.9
[M-H]- 257.129564 155.1
[M+NH4]+ 276.170663 165.1
[M+K]+ 297.099998 156.8
[M+H-H2O]+ 241.134100 138.2
[M+HCOO]- 303.135041 162.8
[M+CH3COO]- 317.150691 162.3
[M+Na-2H]- 279.111506 155.9
[M]+ 258.13629142 146.0
[M]- 258.13738858 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe