CID 201196

Piperazine, 1-(3,4,5-trimethoxybenzoyl)-4-piperonyl-, hydrochloride

Structural Information

Molecular Formula
C22H26N2O6
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H26N2O6/c1-26-19-11-16(12-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)13-15-4-5-17-18(10-15)30-14-29-17/h4-5,10-12H,6-9,13-14H2,1-3H3
InChIKey
IIPBLFNQEXNBDV-UHFFFAOYSA-N
Compound name
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

414.17908 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18636 198.8
[M+Na]+ 437.16830 204.2
[M-H]- 413.17180 207.5
[M+NH4]+ 432.21290 206.0
[M+K]+ 453.14224 203.7
[M+H-H2O]+ 397.17634 188.5
[M+HCOO]- 459.17728 212.1
[M+CH3COO]- 473.19293 224.8
[M+Na-2H]- 435.15375 197.7
[M]+ 414.17853 203.0
[M]- 414.17963 203.0
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.