CID 28744

Butyrophenone, 4-(4-(o-chlorophenyl)piperazinyl)-3',4',5'-trimethoxy-, dihydrochloride

Structural Information

Molecular Formula
C23H29ClN2O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3Cl
InChI
InChI=1S/C23H29ClN2O4/c1-28-21-15-17(16-22(29-2)23(21)30-3)20(27)9-6-10-25-11-13-26(14-12-25)19-8-5-4-7-18(19)24/h4-5,7-8,15-16H,6,9-14H2,1-3H3
InChIKey
ZEWWBXOSVSIKHH-UHFFFAOYSA-N
Compound name
4-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.18158 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18886 204.0
[M+Na]+ 455.17080 209.5
[M-H]- 431.17430 209.9
[M+NH4]+ 450.21540 211.5
[M+K]+ 471.14474 204.3
[M+H-H2O]+ 415.17884 192.7
[M+HCOO]- 477.17978 214.8
[M+CH3COO]- 491.19543 228.7
[M+Na-2H]- 453.15625 201.8
[M]+ 432.18103 208.7
[M]- 432.18213 208.7
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.