CID 3057496

74039-72-8

Structural Information

Molecular Formula
C12H16N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC3CCCC3
InChI
InChI=1S/C12H16N4O2S/c1-15-9-8(10(17)16(2)12(15)18)13-11(14-9)19-7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey
MEMVDDHMDYKKGA-UHFFFAOYSA-N
Compound name
8-cyclopentylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10668 163.1
[M+Na]+ 303.08862 176.0
[M-H]- 279.09212 166.2
[M+NH4]+ 298.13322 179.3
[M+K]+ 319.06256 170.6
[M+H-H2O]+ 263.09666 156.3
[M+HCOO]- 325.09760 177.4
[M+CH3COO]- 339.11325 175.1
[M+Na-2H]- 301.07407 161.2
[M]+ 280.09885 166.9
[M]- 280.09995 166.9
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.