CID 199129

T(sub 31)

Structural Information

Molecular Formula
C10H14N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCS(=O)C
InChI
InChI=1S/C10H14N4O3S/c1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)4-5-18(3)17/h6H,4-5H2,1-3H3
InChIKey
HNYORSFHUYNBPJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylsulfinylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07867 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08595 161.3
[M+Na]+ 293.06789 174.5
[M+NH4]+ 288.11249 166.5
[M+K]+ 309.04183 169.5
[M-H]- 269.07139 159.7
[M+Na-2H]- 291.05334 163.8
[M]+ 270.07812 162.9
[M]- 270.07922 162.9
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.