CID 96987

Theophylline, 8-octylthio-2-thio-

Structural Information

Molecular Formula
C15H24N4OS2
SMILES
CCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C15H24N4OS2/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(21)19(3)13(11)20/h4-10H2,1-3H3,(H,16,17)
InChIKey
WUJXDMHEUKWCEC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-octylsulfanyl-2-sulfanylidene-7H-purin-6-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]+ 341.146436 175.7
[M+Na]+ 363.128378 188.2
[M-H]- 339.131884 174.6
[M+NH4]+ 358.172983 188.6
[M+K]+ 379.102318 179.7
[M+H-H2O]+ 323.136420 169.2
[M+HCOO]- 385.137361 183.8
[M+CH3COO]- 399.153011 209.1
[M+Na-2H]- 361.113826 173.0
[M]+ 340.13861142 184.0
[M]- 340.13970858 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.