CID 3839956

371781-32-7

Structural Information

Molecular Formula
C16H17ClN4O2S
SMILES
CCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H17ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,22,23)
InChIKey
WKOIOKCCCZYCAH-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
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 185.1
[M+Na]+ 387.06530 201.6
[M+NH4]+ 382.10990 191.5
[M+K]+ 403.03924 193.1
[M-H]- 363.06880 186.9
[M+Na-2H]- 385.05075 190.6
[M]+ 364.07553 188.7
[M]- 364.07663 188.7
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

patents stripe