CID 211958

23776-28-5

Structural Information

Molecular Formula
C22H25ClN2O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCN(CC2)C3=CC=CC=C3Cl
InChI
InChI=1S/C22H25ClN2O5/c1-28-19-12-15(13-20(29-2)22(19)30-3)18(26)14-21(27)25-10-8-24(9-11-25)17-7-5-4-6-16(17)23/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey
ZKVOTJVGDCFDCH-UHFFFAOYSA-N
Compound name
1-[4-(2-chlorophenyl)piperazin-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

432.1452 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.15248 200.0
[M+Na]+ 455.13442 205.8
[M-H]- 431.13792 206.3
[M+NH4]+ 450.17902 207.2
[M+K]+ 471.10836 201.6
[M+H-H2O]+ 415.14246 189.2
[M+HCOO]- 477.14340 210.6
[M+CH3COO]- 491.15905 227.6
[M+Na-2H]- 453.11987 197.5
[M]+ 432.14465 204.5
[M]- 432.14575 204.5
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.