CID 3748727

476482-55-0

Structural Information

Molecular Formula
C12H18N4O4S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCO)CCOC
InChI
InChI=1S/C12H18N4O4S/c1-15-9-8(10(18)14-11(15)19)16(4-6-20-2)12(13-9)21-7-3-5-17/h17H,3-7H2,1-2H3,(H,14,18,19)
InChIKey
GVZZJVUKMJZMEH-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1049 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11218 174.1
[M+Na]+ 337.09412 185.6
[M+NH4]+ 332.13872 178.1
[M+K]+ 353.06806 180.7
[M-H]- 313.09762 171.4
[M+Na-2H]- 335.07957 174.9
[M]+ 314.10435 175.1
[M]- 314.10545 175.1
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.