CID 3623668

476481-22-8

Structural Information

Molecular Formula
C25H21FN4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=C(C=C3)F)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H21FN4O2S/c1-28-22-21(23(31)29(2)25(28)32)30(14-18-8-5-7-17-6-3-4-9-20(17)18)24(27-22)33-15-16-10-12-19(26)13-11-16/h3-13H,14-15H2,1-2H3
InChIKey
WQFDEOQDNUCAOH-UHFFFAOYSA-N
Compound name
8-[(4-fluorophenyl)methylsulfanyl]-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

460.13693 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14421 214.3
[M+Na]+ 483.12615 228.5
[M-H]- 459.12965 221.1
[M+NH4]+ 478.17075 222.4
[M+K]+ 499.10009 218.4
[M+H-H2O]+ 443.13419 202.4
[M+HCOO]- 505.13513 226.9
[M+CH3COO]- 519.15078 223.2
[M+Na-2H]- 481.11160 213.4
[M]+ 460.13638 221.7
[M]- 460.13748 221.7
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.