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]+ 241.075376 150.6
[M+Na]+ 263.057318 162.9
[M-H]- 239.060824 147.3
[M+NH4]+ 258.101923 165.1
[M+K]+ 279.031258 155.9
[M+H-H2O]+ 223.065360 144.2
[M+HCOO]- 285.066301 163.3
[M+CH3COO]- 299.081951 161.7
[M+Na-2H]- 261.042766 153.3
[M]+ 240.06755142 153.0
[M]- 240.06864858 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.