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 166.8
[M+Na]+ 303.08862 180.0
[M+NH4]+ 298.13322 172.1
[M+K]+ 319.06256 173.5
[M-H]- 279.09212 165.4
[M+Na-2H]- 301.07407 169.1
[M]+ 280.09885 168.5
[M]- 280.09995 168.5
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.