CID 6445512

Penten-3-one, 5-(4-(o-tolyl)piperazinyl)-1-(3,4,5-trimethoxyphenyl)-, hydrochloride

Structural Information

Molecular Formula
C25H32N2O4
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C25H32N2O4/c1-19-7-5-6-8-22(19)27-15-13-26(14-16-27)12-11-21(28)10-9-20-17-23(29-2)25(31-4)24(18-20)30-3/h5-10,17-18H,11-16H2,1-4H3/b10-9+
InChIKey
DQBSMWYJYZGZLM-MDZDMXLPSA-N
Compound name
(E)-5-[4-(2-methylphenyl)piperazin-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

424.2362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.243476 206.8
[M+Na]+ 447.225418 211.0
[M-H]- 423.228924 212.5
[M+NH4]+ 442.270023 213.5
[M+K]+ 463.199358 206.1
[M+H-H2O]+ 407.233460 194.7
[M+HCOO]- 469.234401 221.6
[M+CH3COO]- 483.250051 229.8
[M+Na-2H]- 445.210866 203.8
[M]+ 424.23565142 209.0
[M]- 424.23674858 209.0
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.