CID 96981

Theophylline, 8-hexylthio-2-thio-

Structural Information

Molecular Formula
C13H20N4OS2
SMILES
CCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C13H20N4OS2/c1-4-5-6-7-8-20-12-14-9-10(15-12)16(2)13(19)17(3)11(9)18/h4-8H2,1-3H3,(H,14,15)
InChIKey
NKQXGATZTNBEET-UHFFFAOYSA-N
Compound name
8-hexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10785 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11513 167.7
[M+Na]+ 335.09707 181.1
[M-H]- 311.10057 166.9
[M+NH4]+ 330.14167 181.8
[M+K]+ 351.07101 173.1
[M+H-H2O]+ 295.10511 161.5
[M+HCOO]- 357.10605 176.4
[M+CH3COO]- 371.12170 203.4
[M+Na-2H]- 333.08252 165.8
[M]+ 312.10730 175.3
[M]- 312.10840 175.3
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.