CID 5081917

476481-16-0

Structural Information

Molecular Formula
C25H22N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H22N4O2S/c1-27-22-21(23(30)28(2)25(27)31)29(24(26-22)32-16-17-9-4-3-5-10-17)15-19-13-8-12-18-11-6-7-14-20(18)19/h3-14H,15-16H2,1-2H3
InChIKey
STVLFWGYFXKQMB-UHFFFAOYSA-N
Compound name
8-benzylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.14636 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.15364 210.4
[M+Na]+ 465.13558 223.9
[M-H]- 441.13908 218.3
[M+NH4]+ 460.18018 219.1
[M+K]+ 481.10952 214.3
[M+H-H2O]+ 425.14362 199.4
[M+HCOO]- 487.14456 224.2
[M+CH3COO]- 501.16021 219.7
[M+Na-2H]- 463.12103 210.9
[M]+ 442.14581 218.3
[M]- 442.14691 218.3
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.