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 199.3
[M+Na]+ 452.06515 212.6
[M-H]- 428.06865 204.2
[M+NH4]+ 447.10975 207.4
[M+K]+ 468.03909 202.6
[M+H-H2O]+ 412.07319 188.3
[M+HCOO]- 474.07413 209.3
[M+CH3COO]- 488.08978 208.4
[M+Na-2H]- 450.05060 201.1
[M]+ 429.07538 205.7
[M]- 429.07648 205.7
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.