CID 3771553

371236-56-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
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 190.0
[M+Na]+ 395.15122 202.5
[M-H]- 371.15472 192.6
[M+NH4]+ 390.19582 200.8
[M+K]+ 411.12516 194.2
[M+H-H2O]+ 355.15926 181.2
[M+HCOO]- 417.16020 203.6
[M+CH3COO]- 431.17585 215.9
[M+Na-2H]- 393.13667 188.8
[M]+ 372.16145 198.0
[M]- 372.16255 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.