CID 3123482

499986-57-1

Structural Information

Molecular Formula
C13H20N4O3S
SMILES
CC(C)CSC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C13H20N4O3S/c1-8(2)7-21-13-14-10-9(17(13)5-6-20-4)11(18)15-12(19)16(10)3/h8H,5-7H2,1-4H3,(H,15,18,19)
InChIKey
AEIPREFHXYNCGM-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1256 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13288 170.8
[M+Na]+ 335.11482 183.1
[M-H]- 311.11832 170.3
[M+NH4]+ 330.15942 184.1
[M+K]+ 351.08876 178.0
[M+H-H2O]+ 295.12286 163.6
[M+HCOO]- 357.12380 184.1
[M+CH3COO]- 371.13945 204.1
[M+Na-2H]- 333.10027 170.1
[M]+ 312.12505 179.8
[M]- 312.12615 179.8
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.