CID 3342639

385394-95-6

Structural Information

Molecular Formula
C19H24N4O2S
SMILES
CCCCCN1C2=C(N=C1SCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H24N4O2S/c1-4-5-6-11-23-15-16(22(3)18(25)21-17(15)24)20-19(23)26-12-14-9-7-13(2)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,21,24,25)
InChIKey
GUOCLUCGZJUKIM-UHFFFAOYSA-N
Compound name
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.162 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16928 191.9
[M+Na]+ 395.15122 207.0
[M+NH4]+ 390.19582 197.5
[M+K]+ 411.12516 198.7
[M-H]- 371.15472 193.5
[M+Na-2H]- 393.13667 196.5
[M]+ 372.16145 194.9
[M]- 372.16255 194.9
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.