CID 3109633

327168-14-9

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
CCOC(=O)C(C)SC1=NC2=C(N1C)C(=O)NC(=O)N2C
InChI
InChI=1S/C12H16N4O4S/c1-5-20-10(18)6(2)21-12-13-8-7(15(12)3)9(17)14-11(19)16(8)4/h6H,5H2,1-4H3,(H,14,17,19)
InChIKey
HYDVAPHMLCRQFE-UHFFFAOYSA-N
Compound name
ethyl 2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.08923 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09651 168.4
[M+Na]+ 335.07845 180.8
[M-H]- 311.08195 168.3
[M+NH4]+ 330.12305 181.4
[M+K]+ 351.05239 176.5
[M+H-H2O]+ 295.08649 161.6
[M+HCOO]- 357.08743 181.4
[M+CH3COO]- 371.10308 202.9
[M+Na-2H]- 333.06390 167.5
[M]+ 312.08868 177.1
[M]- 312.08978 177.1
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.