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]+ 365.08336 181.8
[M+Na]+ 387.06530 195.7
[M-H]- 363.06880 184.9
[M+NH4]+ 382.10990 193.7
[M+K]+ 403.03924 187.6
[M+H-H2O]+ 347.07334 174.1
[M+HCOO]- 409.07428 190.7
[M+CH3COO]- 423.08993 192.5
[M+Na-2H]- 385.05075 180.8
[M]+ 364.07553 190.1
[M]- 364.07663 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.