CID 6437937

Penten-3-one, 5-(4-phenylpiperazinyl)-1-(3,4,5-trimethoxyphenyl)-, hydrochloride, hydrate

Structural Information

Molecular Formula
C24H30N2O4
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)CCN2CCN(CC2)C3=CC=CC=C3
InChI
InChI=1S/C24H30N2O4/c1-28-22-17-19(18-23(29-2)24(22)30-3)9-10-21(27)11-12-25-13-15-26(16-14-25)20-7-5-4-6-8-20/h4-10,17-18H,11-16H2,1-3H3/b10-9+
InChIKey
DUPBQAPYYINGTQ-MDZDMXLPSA-N
Compound name
(E)-5-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.22055 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.227826 202.3
[M+Na]+ 433.209768 206.0
[M-H]- 409.213274 207.8
[M+NH4]+ 428.254373 209.3
[M+K]+ 449.183708 201.3
[M+H-H2O]+ 393.217810 190.2
[M+HCOO]- 455.218751 217.5
[M+CH3COO]- 469.234401 225.6
[M+Na-2H]- 431.195216 200.5
[M]+ 410.22000142 203.7
[M]- 410.22109858 203.7
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.