CID 36572

Beta-(p-chlorophenyl)phenethyl 4-(2-pyrimidyl)piperazinyl ketone

Structural Information

Molecular Formula
C23H23ClN4O
SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H23ClN4O/c24-20-9-7-19(8-10-20)21(18-5-2-1-3-6-18)17-22(29)27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12,21H,13-17H2
InChIKey
ONYDTUPLEPOXSI-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.15604 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16332 197.2
[M+Na]+ 429.14526 201.1
[M-H]- 405.14876 202.2
[M+NH4]+ 424.18986 201.2
[M+K]+ 445.11920 192.9
[M+H-H2O]+ 389.15330 182.7
[M+HCOO]- 451.15424 204.5
[M+CH3COO]- 465.16989 203.1
[M+Na-2H]- 427.13071 198.2
[M]+ 406.15549 193.7
[M]- 406.15659 193.7
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.