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]+ 271.085946 156.8
[M+Na]+ 293.067888 171.2
[M-H]- 269.071394 158.3
[M+NH4]+ 288.112493 172.5
[M+K]+ 309.041828 167.0
[M+H-H2O]+ 253.075930 150.0
[M+HCOO]- 315.076871 172.8
[M+CH3COO]- 329.092521 197.1
[M+Na-2H]- 291.053336 157.9
[M]+ 270.07812142 165.9
[M]- 270.07921858 165.9
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.