CID 3034530

Theophylline, 8-(propylthio)dithio-

Structural Information

Molecular Formula
C10H14N4S3
SMILES
CCCSC1=NC2=C(N1)C(=S)N(C(=S)N2C)C
InChI
InChI=1S/C10H14N4S3/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4-5H2,1-3H3,(H,11,12)
InChIKey
IPBFBAWZCNXDPU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-propylsulfanyl-7H-purine-2,6-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.03806 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04534 164.6
[M+Na]+ 309.02728 177.4
[M+NH4]+ 304.07188 171.9
[M+K]+ 325.00122 166.7
[M-H]- 285.03078 165.1
[M+Na-2H]- 307.01273 165.9
[M]+ 286.03751 167.9
[M]- 286.03861 167.9
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.