CID 3813975

8-(allylthio)-7-(2-chlorobenzyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C16H15ClN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)CC3=CC=CC=C3Cl
InChI
InChI=1S/C16H15ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-6-4-5-7-11(10)17/h3-7H,1,8-9H2,2H3,(H,19,22,23)
InChIKey
FTQUYAYDTPGLRF-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

362.06042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06770 184.5
[M+Na]+ 385.04964 201.0
[M+NH4]+ 380.09424 190.6
[M+K]+ 401.02358 192.4
[M-H]- 361.05314 186.0
[M+Na-2H]- 383.03509 189.8
[M]+ 362.05987 188.0
[M]- 362.06097 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

literature stripe

Patent stripe

No patent data available for this compound.