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]+ 313.07875 166.8
[M+Na]+ 335.06069 179.4
[M-H]- 311.06419 170.0
[M+NH4]+ 330.10529 180.8
[M+K]+ 351.03463 173.1
[M+H-H2O]+ 295.06873 159.9
[M+HCOO]- 357.06967 175.0
[M+CH3COO]- 371.08532 177.8
[M+Na-2H]- 333.04614 165.7
[M]+ 312.07092 170.9
[M]- 312.07202 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.