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 182.5
[M+Na]+ 387.06530 196.8
[M-H]- 363.06880 185.4
[M+NH4]+ 382.10990 194.5
[M+K]+ 403.03924 188.1
[M+H-H2O]+ 347.07334 174.5
[M+HCOO]- 409.07428 192.4
[M+CH3COO]- 423.08993 193.3
[M+Na-2H]- 385.05075 182.3
[M]+ 364.07553 191.3
[M]- 364.07663 191.3
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