CID 96702

1,4-bis(1,3-benzodioxol-5-ylmethyl)piperazine

Structural Information

Molecular Formula
C20H22N2O4
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H22N2O4/c1-3-17-19(25-13-23-17)9-15(1)11-21-5-7-22(8-6-21)12-16-2-4-18-20(10-16)26-14-24-18/h1-4,9-10H,5-8,11-14H2
InChIKey
YVSQILWSGSVLFA-UHFFFAOYSA-N
Compound name
1,4-bis(1,3-benzodioxol-5-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

354.15796 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 180.3
[M+Na]+ 377.14718 186.0
[M-H]- 353.15068 190.5
[M+NH4]+ 372.19178 189.7
[M+K]+ 393.12112 186.0
[M+H-H2O]+ 337.15522 172.4
[M+HCOO]- 399.15616 191.9
[M+CH3COO]- 413.17181 190.0
[M+Na-2H]- 375.13263 181.0
[M]+ 354.15741 180.9
[M]- 354.15851 180.9
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