CID 3111690

327169-82-4

Structural Information

Molecular Formula
C12H18N4O3S
SMILES
CCCN1C2=C(N=C1SCC(C)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C12H18N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h7,17H,4-6H2,1-3H3,(H,14,18,19)
InChIKey
WNFCYIGGRHIQPG-UHFFFAOYSA-N
Compound name
8-(2-hydroxypropylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.10995 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11723 166.9
[M+Na]+ 321.09917 179.2
[M-H]- 297.10267 165.3
[M+NH4]+ 316.14377 180.1
[M+K]+ 337.07311 173.5
[M+H-H2O]+ 281.10721 160.3
[M+HCOO]- 343.10815 179.1
[M+CH3COO]- 357.12380 198.9
[M+Na-2H]- 319.08462 166.3
[M]+ 298.10940 173.8
[M]- 298.11050 173.8
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.