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]+ 213.044076 142.2
[M+Na]+ 235.026018 155.4
[M-H]- 211.029524 139.2
[M+NH4]+ 230.070623 157.8
[M+K]+ 250.999958 148.8
[M+H-H2O]+ 195.034060 136.1
[M+HCOO]- 257.035001 155.5
[M+CH3COO]- 271.050651 154.1
[M+Na-2H]- 233.011466 145.8
[M]+ 212.03625142 143.9
[M]- 212.03734858 143.9
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.