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]+ 373.169276 190.0
[M+Na]+ 395.151218 202.5
[M-H]- 371.154724 192.6
[M+NH4]+ 390.195823 200.8
[M+K]+ 411.125158 194.2
[M+H-H2O]+ 355.159260 181.2
[M+HCOO]- 417.160201 203.6
[M+CH3COO]- 431.175851 215.9
[M+Na-2H]- 393.136666 188.8
[M]+ 372.16145142 198.0
[M]- 372.16254858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.