CID 393583

Nsc695654

Structural Information

Molecular Formula
C22H21Cl3N4
SMILES
C1CN(CCN1)C2=NC(=C(C(=N2)Cl)C(CC3=CC=CC=C3)C4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H21Cl3N4/c23-17-8-6-16(7-9-17)18(14-15-4-2-1-3-5-15)19-20(24)27-22(28-21(19)25)29-12-10-26-11-13-29/h1-9,18,26H,10-14H2
InChIKey
BTPBUQKJMHWWNF-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-[1-(4-chlorophenyl)-2-phenylethyl]-2-piperazin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0832 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09048 199.0
[M+Na]+ 469.07242 205.0
[M-H]- 445.07592 201.0
[M+NH4]+ 464.11702 202.4
[M+K]+ 485.04636 195.2
[M+H-H2O]+ 429.08046 185.4
[M+HCOO]- 491.08140 195.5
[M+CH3COO]- 505.09705 203.8
[M+Na-2H]- 467.05787 198.0
[M]+ 446.08265 196.2
[M]- 446.08375 196.2
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.