CID 3125821

332098-51-8

Structural Information

Molecular Formula
C13H18N4O2S
SMILES
CCCSC1=NC2=C(N1CC(=C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C13H18N4O2S/c1-5-6-20-13-14-10-9(17(13)7-8(2)3)11(18)15-12(19)16(10)4/h2,5-7H2,1,3-4H3,(H,15,18,19)
InChIKey
VFMSFJROPHXPJG-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-methylprop-2-enyl)-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11505 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12233 167.1
[M+Na]+ 317.10427 180.0
[M-H]- 293.10777 166.7
[M+NH4]+ 312.14887 181.2
[M+K]+ 333.07821 173.7
[M+H-H2O]+ 277.11231 160.1
[M+HCOO]- 339.11325 180.4
[M+CH3COO]- 353.12890 201.3
[M+Na-2H]- 315.08972 166.2
[M]+ 294.11450 174.0
[M]- 294.11560 174.0
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.