CID 3109673

327170-35-4

Structural Information

Molecular Formula
C12H16N4O2S
SMILES
CCCN1C2=C(N=C1SCC=C)N(C(=O)NC2=O)C
InChI
InChI=1S/C12H16N4O2S/c1-4-6-16-8-9(13-12(16)19-7-5-2)15(3)11(18)14-10(8)17/h5H,2,4,6-7H2,1,3H3,(H,14,17,18)
InChIKey
WSLSVHUSNQXORL-UHFFFAOYSA-N
Compound name
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.0994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10668 162.9
[M+Na]+ 303.08862 176.7
[M-H]- 279.09212 162.5
[M+NH4]+ 298.13322 177.6
[M+K]+ 319.06256 170.0
[M+H-H2O]+ 263.09666 155.9
[M+HCOO]- 325.09760 177.6
[M+CH3COO]- 339.11325 197.4
[M+Na-2H]- 301.07407 163.4
[M]+ 280.09885 170.0
[M]- 280.09995 170.0
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.