CID 3146350

378204-14-9

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CO)O)CC=C
InChI
InChI=1S/C12H16N4O4S/c1-3-4-16-8-9(15(2)11(20)14-10(8)19)13-12(16)21-6-7(18)5-17/h3,7,17-18H,1,4-6H2,2H3,(H,14,19,20)
InChIKey
WEWKWEHLJIFTFE-UHFFFAOYSA-N
Compound name
8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.08923 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09651 173.3
[M+Na]+ 335.07845 183.9
[M+NH4]+ 330.12305 176.5
[M+K]+ 351.05239 180.1
[M-H]- 311.08195 169.7
[M+Na-2H]- 333.06390 173.2
[M]+ 312.08868 173.7
[M]- 312.08978 173.7
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.