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 156.8
[M+Na]+ 293.06789 171.2
[M-H]- 269.07139 158.3
[M+NH4]+ 288.11249 172.5
[M+K]+ 309.04183 167.0
[M+H-H2O]+ 253.07593 150.0
[M+HCOO]- 315.07687 172.8
[M+CH3COO]- 329.09252 197.1
[M+Na-2H]- 291.05334 157.9
[M]+ 270.07812 165.9
[M]- 270.07922 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.