CID 4120767

476481-76-2

Structural Information

Molecular Formula
C25H21ClN4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC4=CC=CC=C43)CC5=CC=CC=C5Cl
InChI
InChI=1S/C25H21ClN4O2S/c1-28-22-21(23(31)29(2)25(28)32)30(14-17-9-4-6-13-20(17)26)24(27-22)33-15-18-11-7-10-16-8-3-5-12-19(16)18/h3-13H,14-15H2,1-2H3
InChIKey
JLMUXRNOMVUKHO-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.10736 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.11464 215.8
[M+Na]+ 499.09658 236.7
[M+NH4]+ 494.14118 223.5
[M+K]+ 515.07052 225.1
[M-H]- 475.10008 222.2
[M+Na-2H]- 497.08203 224.6
[M]+ 476.10681 221.8
[M]- 476.10791 221.8
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.