CID 1401887

7-(2-chlorobenzyl)-8-[(2-chlorobenzyl)amino]-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H17Cl2N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3Cl)CC4=CC=CC=C4Cl
InChI
InChI=1S/C20H17Cl2N5O2/c1-26-17-16(18(28)25-20(26)29)27(11-13-7-3-5-9-15(13)22)19(24-17)23-10-12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,23,24)(H,25,28,29)
InChIKey
NBLRFADVSYXAQE-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.07593 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08321 199.5
[M+Na]+ 452.06515 218.0
[M+NH4]+ 447.10975 205.6
[M+K]+ 468.03909 210.2
[M-H]- 428.06865 204.0
[M+Na-2H]- 450.05060 207.9
[M]+ 429.07538 204.0
[M]- 429.07648 204.0
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.