CID 23216

4-piperonyl-1-piperonyloylmethylpiperazine dihydrochloride

Structural Information

Molecular Formula
C21H22N2O5
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H22N2O5/c24-17(16-2-4-19-21(10-16)28-14-26-19)12-23-7-5-22(6-8-23)11-15-1-3-18-20(9-15)27-13-25-18/h1-4,9-10H,5-8,11-14H2
InChIKey
UMYANYSBEIHFIA-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15286 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16014 187.1
[M+Na]+ 405.14208 192.1
[M-H]- 381.14558 197.4
[M+NH4]+ 400.18668 195.1
[M+K]+ 421.11602 192.5
[M+H-H2O]+ 365.15012 179.4
[M+HCOO]- 427.15106 197.7
[M+CH3COO]- 441.16671 196.2
[M+Na-2H]- 403.12753 186.5
[M]+ 382.15231 188.2
[M]- 382.15341 188.2
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

No patent data available for this compound.