CID 96973

Theophylline, 8-butylthio-2-thio-

Structural Information

Molecular Formula
C11H16N4OS2
SMILES
CCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(17)15(3)9(7)16/h4-6H2,1-3H3,(H,12,13)
InChIKey
NAOMXTHKMDASIF-UHFFFAOYSA-N
Compound name
8-butylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

284.07657 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08385 166.7
[M+Na]+ 307.06579 179.8
[M+NH4]+ 302.11039 173.3
[M+K]+ 323.03973 171.0
[M-H]- 283.06929 166.4
[M+Na-2H]- 305.05124 168.6
[M]+ 284.07602 169.3
[M]- 284.07712 169.3
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.