CID 1081304

1,3-dimethyl-7-(4-me-benzyl)8-((2-oxopropyl)thio)3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H20N4O3S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H20N4O3S/c1-11-5-7-13(8-6-11)9-22-14-15(19-17(22)26-10-12(2)23)20(3)18(25)21(4)16(14)24/h5-8H,9-10H2,1-4H3
InChIKey
HMUGEHPKYMIORT-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxopropylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

372.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13288 190.3
[M+Na]+ 395.11482 205.6
[M+NH4]+ 390.15942 195.5
[M+K]+ 411.08876 198.8
[M-H]- 371.11832 191.6
[M+Na-2H]- 393.10027 194.8
[M]+ 372.12505 193.3
[M]- 372.12615 193.3
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.