CID 1148554

377052-75-0

Structural Information

Molecular Formula
C22H21FN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=C(C=C3)F)CCCC4=CC=CC=C4
InChI
InChI=1S/C22H21FN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-5-8-15-6-3-2-4-7-15)22(24-19)30-14-16-9-11-17(23)12-10-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,25,28,29)
InChIKey
SXWBOSIQCUWVPZ-UHFFFAOYSA-N
Compound name
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13693 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14421 201.9
[M+Na]+ 447.12615 218.1
[M+NH4]+ 442.17075 207.4
[M+K]+ 463.10009 209.0
[M-H]- 423.12965 204.8
[M+Na-2H]- 445.11160 209.1
[M]+ 424.13638 205.5
[M]- 424.13748 205.5
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.