CID 3456819

313375-24-5

Structural Information

Molecular Formula
C13H16N4O6S
SMILES
CCOC(=O)COC(=O)CSC1=NC2=C(N1C)C(=O)NC(=O)N2C
InChI
InChI=1S/C13H16N4O6S/c1-4-22-7(18)5-23-8(19)6-24-13-14-10-9(16(13)2)11(20)15-12(21)17(10)3/h4-6H2,1-3H3,(H,15,20,21)
InChIKey
YAPKSKUUASFNGL-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.07904 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08632 177.0
[M+Na]+ 379.06826 188.5
[M-H]- 355.07176 176.7
[M+NH4]+ 374.11286 187.9
[M+K]+ 395.04220 184.8
[M+H-H2O]+ 339.07630 169.9
[M+HCOO]- 401.07724 190.2
[M+CH3COO]- 415.09289 208.9
[M+Na-2H]- 377.05371 176.2
[M]+ 356.07849 187.9
[M]- 356.07959 187.9
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.