CID 88323

19971-80-3

Structural Information

Molecular Formula

C₂₀H₂₅ClN₆O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H25ClN6O2/c1-23-18-17(19(28)24(2)20(23)29)27(14-22-18)12-11-25-7-9-26(10-8-25)13-15-3-5-16(21)6-4-15/h3-6,14H,7-13H2,1-2H3

InChIKey

MSCBOUJTRMBGHM-UHFFFAOYSA-N

Compound name

7-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 416.17276 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.180036	203.6
[M+Na]+	439.161978	214.9
[M-H]-	415.165484	206.7
[M+NH4]+	434.206583	209.5
[M+K]+	455.135918	206.0
[M+H-H2O]+	399.170020	190.4
[M+HCOO]-	461.170961	212.0
[M+CH3COO]-	475.186611	211.3
[M+Na-2H]-	437.147426	202.1
[M]+	416.17221142	207.4
[M]-	416.17330858	207.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.