CID 3087960

7-(1,3-dithian-2-ylmethyl)theophylline

Structural Information

Molecular Formula
C12H16N4O2S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3SCCCS3
InChI
InChI=1S/C12H16N4O2S2/c1-14-10-9(11(17)15(2)12(14)18)16(7-13-10)6-8-19-4-3-5-20-8/h7-8H,3-6H2,1-2H3
InChIKey
QWURTKQODPNCHF-UHFFFAOYSA-N
Compound name
7-(1,3-dithian-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07147 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.078746 166.8
[M+Na]+ 335.060688 179.4
[M-H]- 311.064194 170.0
[M+NH4]+ 330.105293 180.8
[M+K]+ 351.034628 173.1
[M+H-H2O]+ 295.068730 159.9
[M+HCOO]- 357.069671 175.0
[M+CH3COO]- 371.085321 177.8
[M+Na-2H]- 333.046136 165.7
[M]+ 312.07092142 170.9
[M]- 312.07201858 170.9
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.