CID 3120036

332033-50-8

Structural Information

Molecular Formula
C16H26N4O2S
SMILES
CCCCCCN1C2=C(N=C1SC(C)CC)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H26N4O2S/c1-5-7-8-9-10-20-12-13(17-16(20)23-11(3)6-2)19(4)15(22)18-14(12)21/h11H,5-10H2,1-4H3,(H,18,21,22)
InChIKey
YDYWFEZAHBTLEL-UHFFFAOYSA-N
Compound name
8-butan-2-ylsulfanyl-7-hexyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.17764 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18492 180.8
[M+Na]+ 361.16686 192.0
[M-H]- 337.17036 179.8
[M+NH4]+ 356.21146 193.1
[M+K]+ 377.14080 185.6
[M+H-H2O]+ 321.17490 173.1
[M+HCOO]- 383.17584 192.9
[M+CH3COO]- 397.19149 210.8
[M+Na-2H]- 359.15231 178.5
[M]+ 338.17709 189.4
[M]- 338.17819 189.4
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.