CID 211963

23776-34-3

Structural Information

Molecular Formula
C21H25N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C21H25N3O5/c1-27-17-12-15(13-18(28-2)21(17)29-3)16(25)14-20(26)24-10-8-23(9-11-24)19-6-4-5-7-22-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey
ZFRHXFZTWUXYBY-UHFFFAOYSA-N
Compound name
1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1794 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18668 195.3
[M+Na]+ 422.16862 199.8
[M-H]- 398.17212 200.1
[M+NH4]+ 417.21322 201.2
[M+K]+ 438.14256 196.7
[M+H-H2O]+ 382.17666 183.1
[M+HCOO]- 444.17760 209.3
[M+CH3COO]- 458.19325 222.7
[M+Na-2H]- 420.15407 194.4
[M]+ 399.17885 197.1
[M]- 399.17995 197.1
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.