CID 3034537

Theophylline, 8-heptylthio-6-thio-

Structural Information

Molecular Formula
C14H22N4OS2
SMILES
CCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C14H22N4OS2/c1-4-5-6-7-8-9-21-13-15-10-11(16-13)17(2)14(19)18(3)12(10)20/h4-9H2,1-3H3,(H,15,16)
InChIKey
WSKPFQOBJBXMIA-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1235 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13078 179.0
[M+Na]+ 349.11272 191.4
[M+NH4]+ 344.15732 185.0
[M+K]+ 365.08666 182.0
[M-H]- 325.11622 178.5
[M+Na-2H]- 347.09817 180.2
[M]+ 326.12295 181.4
[M]- 326.12405 181.4
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.