CID 5360522

Butyrophenone, 4-(4-(2-pyridyl)piperazinyl)-3',4',5'-trimethoxy-, dihydrochloride

Structural Information

Molecular Formula
C22H29N3O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C22H29N3O4/c1-27-19-15-17(16-20(28-2)22(19)29-3)18(26)7-6-10-24-11-13-25(14-12-24)21-8-4-5-9-23-21/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3
InChIKey
VSMPBCGTCGWHHQ-UHFFFAOYSA-N
Compound name
4-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.21582 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.22310 198.8
[M+Na]+ 422.20504 211.8
[M+NH4]+ 417.24964 203.8
[M+K]+ 438.17898 204.8
[M-H]- 398.20854 202.2
[M+Na-2H]- 420.19049 205.3
[M]+ 399.21527 201.5
[M]- 399.21637 201.5
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.