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

0
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 177.4
[M+Na]+ 353.10427 192.7
[M-H]- 329.10777 182.3
[M+NH4]+ 348.14887 191.0
[M+K]+ 369.07821 185.8
[M+H-H2O]+ 313.11231 169.2
[M+HCOO]- 375.11325 193.5
[M+CH3COO]- 389.12890 189.7
[M+Na-2H]- 351.08972 177.3
[M]+ 330.11450 186.7
[M]- 330.11560 186.7
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.