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]+ 317.10668 173.0
[M+Na]+ 339.08862 187.5
[M-H]- 315.09212 176.4
[M+NH4]+ 334.13322 186.2
[M+K]+ 355.06256 180.0
[M+H-H2O]+ 299.09666 165.1
[M+HCOO]- 361.09760 188.0
[M+CH3COO]- 375.11325 184.8
[M+Na-2H]- 337.07407 173.7
[M]+ 316.09885 179.8
[M]- 316.09995 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.