CID 512283

1-(4-benzylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenoxy)ethanone

Structural Information

Molecular Formula
C22H28N2O5
SMILES
COC1=CC(=CC(=C1OC)OC)OCC(=O)N2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C22H28N2O5/c1-26-19-13-18(14-20(27-2)22(19)28-3)29-16-21(25)24-11-9-23(10-12-24)15-17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3
InChIKey
DCXRETNJUXJBRJ-UHFFFAOYSA-N
Compound name
1-(4-benzylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

400.19983 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 197.1
[M+Na]+ 423.18905 201.2
[M-H]- 399.19255 203.0
[M+NH4]+ 418.23365 204.5
[M+K]+ 439.16299 198.3
[M+H-H2O]+ 383.19709 185.1
[M+HCOO]- 445.19803 213.0
[M+CH3COO]- 459.21368 222.6
[M+Na-2H]- 421.17450 196.6
[M]+ 400.19928 200.0
[M]- 400.20038 200.0
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.