CID 943256

1,3-dimethyl-7-(4-methylbenzyl)-8-(methylthio)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SC)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C16H18N4O2S/c1-10-5-7-11(8-6-10)9-20-12-13(17-15(20)23-4)18(2)16(22)19(3)14(12)21/h5-8H,9H2,1-4H3
InChIKey
DQTOFTOTHFFPOE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-methylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

330.11505 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 179.7
[M+Na]+ 353.10427 196.3
[M+NH4]+ 348.14887 186.2
[M+K]+ 369.07821 188.6
[M-H]- 329.10777 182.0
[M+Na-2H]- 351.08972 185.4
[M]+ 330.11450 183.3
[M]- 330.11560 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.