CID 2990476

383895-67-8

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3)CCOC
InChI
InChI=1S/C16H18N4O3S/c1-19-13-12(14(21)18-15(19)22)20(8-9-23-2)16(17-13)24-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,21,22)
InChIKey
RFJVDKIUURHMTJ-UHFFFAOYSA-N
Compound name
8-benzylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

346.10995 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 179.6
[M+Na]+ 369.09917 192.4
[M-H]- 345.10267 182.4
[M+NH4]+ 364.14377 191.1
[M+K]+ 385.07311 185.4
[M+H-H2O]+ 329.10721 171.0
[M+HCOO]- 391.10815 194.5
[M+CH3COO]- 405.12380 190.4
[M+Na-2H]- 367.08462 180.8
[M]+ 346.10940 187.6
[M]- 346.11050 187.6
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.