CID 785560

332897-25-3

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2SC)N(C(=O)NC3=O)C
InChI
InChI=1S/C15H16N4O2S/c1-9-5-4-6-10(7-9)8-19-11-12(16-15(19)22-3)18(2)14(21)17-13(11)20/h4-7H,8H2,1-3H3,(H,17,20,21)
InChIKey
AGYYDJIXOBKTEG-UHFFFAOYSA-N
Compound name
3-methyl-7-[(3-methylphenyl)methyl]-8-methylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.106676 173.0
[M+Na]+ 339.088618 187.5
[M-H]- 315.092124 176.4
[M+NH4]+ 334.133223 186.2
[M+K]+ 355.062558 180.0
[M+H-H2O]+ 299.096660 165.1
[M+HCOO]- 361.097601 188.0
[M+CH3COO]- 375.113251 184.8
[M+Na-2H]- 337.074066 173.7
[M]+ 316.09885142 179.8
[M]- 316.09994858 179.8
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.