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]+ 383.16014 188.0
[M+Na]+ 405.14208 192.7
[M-H]- 381.14558 198.5
[M+NH4]+ 400.18668 196.0
[M+K]+ 421.11602 193.7
[M+H-H2O]+ 365.15012 180.6
[M+HCOO]- 427.15106 197.7
[M+CH3COO]- 441.16671 197.0
[M+Na-2H]- 403.12753 186.4
[M]+ 382.15231 188.5
[M]- 382.15341 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.