CID 6445516

Penten-3-one, 5-(4-(2-pyrimidyl)piperazinyl)-1-(3,4,5-trimethoxyphenyl)-, hydrochloride

Structural Information

Molecular Formula
C22H28N4O4
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)CCN2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C22H28N4O4/c1-28-19-15-17(16-20(29-2)21(19)30-3)5-6-18(27)7-10-25-11-13-26(14-12-25)22-23-8-4-9-24-22/h4-6,8-9,15-16H,7,10-14H2,1-3H3/b6-5+
InChIKey
IVTKSGIJYYDDIW-AATRIKPKSA-N
Compound name
(E)-5-(4-pyrimidin-2-ylpiperazin-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

412.21106 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.218336 202.5
[M+Na]+ 435.200278 207.0
[M-H]- 411.203784 205.5
[M+NH4]+ 430.244883 206.5
[M+K]+ 451.174218 201.9
[M+H-H2O]+ 395.208320 189.1
[M+HCOO]- 457.209261 215.4
[M+CH3COO]- 471.224911 225.2
[M+Na-2H]- 433.185726 201.9
[M]+ 412.21051142 204.0
[M]- 412.21160858 204.0
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.