CID 201192

Piperazine, 4-piperonyl-1-piperonyloyl-, methanesulfonate

Structural Information

Molecular Formula
C20H20N2O5
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H20N2O5/c23-20(15-2-4-17-19(10-15)27-13-25-17)22-7-5-21(6-8-22)11-14-1-3-16-18(9-14)26-12-24-16/h1-4,9-10H,5-8,11-13H2
InChIKey
LCUFCEPQSSYQHR-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

368.1372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.144476 182.8
[M+Na]+ 391.126418 188.3
[M-H]- 367.129924 193.3
[M+NH4]+ 386.171023 191.5
[M+K]+ 407.100358 189.0
[M+H-H2O]+ 351.134460 175.3
[M+HCOO]- 413.135401 193.8
[M+CH3COO]- 427.151051 192.4
[M+Na-2H]- 389.111866 182.7
[M]+ 368.13665142 183.6
[M]- 368.13774858 183.6
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

No patent data available for this compound.