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 171.7
[M+Na]+ 349.11272 184.7
[M-H]- 325.11622 170.7
[M+NH4]+ 344.15732 185.2
[M+K]+ 365.08666 176.4
[M+H-H2O]+ 309.12076 165.4
[M+HCOO]- 371.12170 180.1
[M+CH3COO]- 385.13735 206.3
[M+Na-2H]- 347.09817 169.4
[M]+ 326.12295 179.7
[M]- 326.12405 179.7
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.