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 169.5
[M+Na]+ 337.09412 181.8
[M-H]- 313.09762 167.7
[M+NH4]+ 332.13872 181.9
[M+K]+ 353.06806 176.1
[M+H-H2O]+ 297.10216 162.4
[M+HCOO]- 359.10310 182.9
[M+CH3COO]- 373.11875 200.2
[M+Na-2H]- 335.07957 170.1
[M]+ 314.10435 178.2
[M]- 314.10545 178.2
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.