CID 198798

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

Structural Information

Molecular Formula
C16H22N2O3
SMILES
CCCC(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H22N2O3/c1-2-3-16(19)18-8-6-17(7-9-18)11-13-4-5-14-15(10-13)21-12-20-14/h4-5,10H,2-3,6-9,11-12H2,1H3
InChIKey
CXCUNUZXCLEFLK-UHFFFAOYSA-N
Compound name
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

290.16306 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 169.7
[M+Na]+ 313.15228 174.6
[M-H]- 289.15578 174.5
[M+NH4]+ 308.19688 182.2
[M+K]+ 329.12622 173.5
[M+H-H2O]+ 273.16032 160.9
[M+HCOO]- 335.16126 183.4
[M+CH3COO]- 349.17691 200.4
[M+Na-2H]- 311.13773 171.3
[M]+ 290.16251 169.0
[M]- 290.16361 169.0
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