CID 3034533

Theophylline, 8-(sec-butylthio)-6-thio-

Structural Information

Molecular Formula
C11H16N4OS2
SMILES
CCC(C)SC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C11H16N4OS2/c1-5-6(2)18-10-12-7-8(13-10)14(3)11(16)15(4)9(7)17/h6H,5H2,1-4H3,(H,12,13)
InChIKey
WYQCMHITOCFXFR-UHFFFAOYSA-N
Compound name
8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.07657 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08385 166.5
[M+Na]+ 307.06579 179.2
[M+NH4]+ 302.11039 172.9
[M+K]+ 323.03973 171.3
[M-H]- 283.06929 165.9
[M+Na-2H]- 305.05124 168.2
[M]+ 284.07602 168.9
[M]- 284.07712 168.9
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.