CID 3034538

Theophylline, 8-octylthio-6-thio-

Structural Information

Molecular Formula
C15H24N4OS2
SMILES
CCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C15H24N4OS2/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(20)19(3)13(11)21/h4-10H2,1-3H3,(H,16,17)
InChIKey
XNSPJKAHKOGEEA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-octylsulfanyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.13916 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14644 175.7
[M+Na]+ 363.12838 188.2
[M-H]- 339.13188 174.6
[M+NH4]+ 358.17298 188.6
[M+K]+ 379.10232 179.7
[M+H-H2O]+ 323.13642 169.2
[M+HCOO]- 385.13736 183.8
[M+CH3COO]- 399.15301 209.1
[M+Na-2H]- 361.11383 173.0
[M]+ 340.13861 184.0
[M]- 340.13971 184.0
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.