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 216.7
[M+Na]+ 499.09658 231.4
[M-H]- 475.10008 224.7
[M+NH4]+ 494.14118 225.1
[M+K]+ 515.07052 221.2
[M+H-H2O]+ 459.10462 205.9
[M+HCOO]- 521.10556 225.8
[M+CH3COO]- 535.12121 225.8
[M+Na-2H]- 497.08203 216.0
[M]+ 476.10681 227.1
[M]- 476.10791 227.1
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.