CID 3107838

7-benzyl-8-(2-chloro-ethylsulfanyl)-3-methyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C15H15ClN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCl)CC3=CC=CC=C3
InChI
InChI=1S/C15H15ClN4O2S/c1-19-12-11(13(21)18-14(19)22)20(15(17-12)23-8-7-16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,21,22)
InChIKey
VPIYNFZJOHWAMW-UHFFFAOYSA-N
Compound name
7-benzyl-8-(2-chloroethylsulfanyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

350.06042 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06770 179.7
[M+Na]+ 373.04964 196.1
[M+NH4]+ 368.09424 186.3
[M+K]+ 389.02358 187.6
[M-H]- 349.05314 181.4
[M+Na-2H]- 371.03509 185.7
[M]+ 350.05987 183.3
[M]- 350.06097 183.3
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.

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No patent data available for this compound.