CID 96610

8-(butylthio)xanthine

Structural Information

Molecular Formula
C9H12N4O2S
SMILES
CCCCSC1=NC2=C(N1)C(=O)NC(=O)N2
InChI
InChI=1S/C9H12N4O2S/c1-2-3-4-16-9-10-5-6(12-9)11-8(15)13-7(5)14/h2-4H2,1H3,(H3,10,11,12,13,14,15)
InChIKey
FHSDDYQZPCCDJS-UHFFFAOYSA-N
Compound name
8-butylsulfanyl-3,7-dihydropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0681 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07538 150.6
[M+Na]+ 263.05732 162.9
[M-H]- 239.06082 147.3
[M+NH4]+ 258.10192 165.1
[M+K]+ 279.03126 155.9
[M+H-H2O]+ 223.06536 144.2
[M+HCOO]- 285.06630 163.3
[M+CH3COO]- 299.08195 161.7
[M+Na-2H]- 261.04277 153.3
[M]+ 240.06755 153.0
[M]- 240.06865 153.0
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.