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

0
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 177.5
[M+Na]+ 373.04964 191.5
[M-H]- 349.05314 180.3
[M+NH4]+ 368.09424 189.8
[M+K]+ 389.02358 183.0
[M+H-H2O]+ 333.05768 169.5
[M+HCOO]- 395.05862 187.8
[M+CH3COO]- 409.07427 188.5
[M+Na-2H]- 371.03509 178.6
[M]+ 350.05987 185.6
[M]- 350.06097 185.6
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

No patent data available for this compound.