CID 981878

7-[(2-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

Structural Information

Molecular Formula
C16H17ClN4O2S
SMILES
CC(C)SC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H17ClN4O2S/c1-9(2)24-16-18-13-12(14(22)19-15(23)20(13)3)21(16)8-10-6-4-5-7-11(10)17/h4-7,9H,8H2,1-3H3,(H,19,22,23)
InChIKey
SAIFSYYQDLHXTJ-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.07608 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08336 184.5
[M+Na]+ 387.06530 200.6
[M+NH4]+ 382.10990 190.8
[M+K]+ 403.03924 193.0
[M-H]- 363.06880 186.1
[M+Na-2H]- 385.05075 189.7
[M]+ 364.07553 188.0
[M]- 364.07663 188.0
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.