CID 468589

2-[1(4-methanesulfonylpiperazinyl)]-5-[1-(4-chlorophenyl)-2-phenylethyl]-4,6-dichloropyrimidine

Structural Information

Molecular Formula
C23H23Cl3N4O2S
SMILES
CS(=O)(=O)N1CCN(CC1)C2=NC(=C(C(=N2)Cl)C(CC3=CC=CC=C3)C4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H23Cl3N4O2S/c1-33(31,32)30-13-11-29(12-14-30)23-27-21(25)20(22(26)28-23)19(15-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17/h2-10,19H,11-15H2,1H3
InChIKey
AVJDKOBTTUKGGM-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-[1-(4-chlorophenyl)-2-phenylethyl]-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0607 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.06798 212.4
[M+Na]+ 547.04992 219.7
[M-H]- 523.05342 217.3
[M+NH4]+ 542.09452 214.6
[M+K]+ 563.02386 211.6
[M+H-H2O]+ 507.05796 200.6
[M+HCOO]- 569.05890 205.2
[M+CH3COO]- 583.07455 217.4
[M+Na-2H]- 545.03537 210.1
[M]+ 524.06015 214.9
[M]- 524.06125 214.9
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.