CID 201802

4-(alpha-methylpiperonyl)-1-piperonyloylpiperazine hydrochloride

Structural Information

Molecular Formula
C21H22N2O5
SMILES
CC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H22N2O5/c1-14(15-2-4-17-19(10-15)27-12-25-17)22-6-8-23(9-7-22)21(24)16-3-5-18-20(11-16)28-13-26-18/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKey
ANISETBNKIVZDH-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15286 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.160136 188.0
[M+Na]+ 405.142078 192.7
[M-H]- 381.145584 198.5
[M+NH4]+ 400.186683 196.0
[M+K]+ 421.116018 193.7
[M+H-H2O]+ 365.150120 180.6
[M+HCOO]- 427.151061 197.7
[M+CH3COO]- 441.166711 197.0
[M+Na-2H]- 403.127526 186.4
[M]+ 382.15231142 188.5
[M]- 382.15340858 188.5
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.