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

0
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 187.9
[M+Na]+ 395.11482 201.7
[M-H]- 371.11832 192.5
[M+NH4]+ 390.15942 199.3
[M+K]+ 411.08876 195.0
[M+H-H2O]+ 355.12286 179.4
[M+HCOO]- 417.12380 202.5
[M+CH3COO]- 431.13945 218.9
[M+Na-2H]- 393.10027 186.1
[M]+ 372.12505 197.9
[M]- 372.12615 197.9
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.