CID 96609

Xanthine, 8-(ethylthio)-

Structural Information

Molecular Formula
C7H8N4O2S
SMILES
CCSC1=NC2=C(N1)C(=O)NC(=O)N2
InChI
InChI=1S/C7H8N4O2S/c1-2-14-7-8-3-4(10-7)9-6(13)11-5(3)12/h2H2,1H3,(H3,8,9,10,11,12,13)
InChIKey
SYTLDXNPGBQYRC-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-3,7-dihydropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0368 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04408 144.2
[M+Na]+ 235.02602 156.5
[M+NH4]+ 230.07062 149.9
[M+K]+ 250.99996 151.6
[M-H]- 211.02952 142.0
[M+Na-2H]- 233.01147 147.1
[M]+ 212.03625 145.4
[M]- 212.03735 145.4
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.