CID 3153010

476482-64-1

Structural Information

Molecular Formula
C17H20N4O3S
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2SCCOC)N(C(=O)NC3=O)C
InChI
InChI=1S/C17H20N4O3S/c1-11-5-4-6-12(9-11)10-21-13-14(18-17(21)25-8-7-24-3)20(2)16(23)19-15(13)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,22,23)
InChIKey
GSFQBOVSTNQOBB-UHFFFAOYSA-N
Compound name
8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

360.1256 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13288 186.6
[M+Na]+ 383.11482 201.6
[M+NH4]+ 378.15942 192.0
[M+K]+ 399.08876 194.4
[M-H]- 359.11832 187.8
[M+Na-2H]- 381.10027 191.3
[M]+ 360.12505 189.5
[M]- 360.12615 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.