CID 645387

326919-15-7

Structural Information

Molecular Formula
C16H17ClN4O2S
SMILES
CC(C)N1C2=C(N=C1SCC3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H17ClN4O2S/c1-9(2)21-12-13(20(3)15(23)19-14(12)22)18-16(21)24-8-10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3,(H,19,22,23)
InChIKey
STILSBDVTYHTQX-UHFFFAOYSA-N
Compound name
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-propan-2-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

364.07608 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.083356 181.8
[M+Na]+ 387.065298 195.7
[M-H]- 363.068804 184.9
[M+NH4]+ 382.109903 193.7
[M+K]+ 403.039238 187.6
[M+H-H2O]+ 347.073340 174.1
[M+HCOO]- 409.074281 190.7
[M+CH3COO]- 423.089931 192.5
[M+Na-2H]- 385.050746 180.8
[M]+ 364.07553142 190.1
[M]- 364.07662858 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.