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]+ 363.067696 182.1
[M+Na]+ 385.049638 196.8
[M-H]- 361.053144 185.1
[M+NH4]+ 380.094243 194.1
[M+K]+ 401.023578 187.4
[M+H-H2O]+ 345.057680 174.2
[M+HCOO]- 407.058621 192.2
[M+CH3COO]- 421.074271 193.0
[M+Na-2H]- 383.035086 181.9
[M]+ 362.05987142 190.2
[M]- 362.06096858 190.2
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.