CID 3080393

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

Structural Information

Molecular Formula
C11H14N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCS3
InChI
InChI=1S/C11H14N4O3S/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChIKey
AFWMMKZFYAGZHJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(1,3-oxathiolan-2-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.07867 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08595 161.1
[M+Na]+ 305.06789 175.0
[M-H]- 281.07139 166.4
[M+NH4]+ 300.11249 176.7
[M+K]+ 321.04183 172.1
[M+H-H2O]+ 265.07593 154.5
[M+HCOO]- 327.07687 176.6
[M+CH3COO]- 341.09252 174.2
[M+Na-2H]- 303.05334 160.5
[M]+ 282.07812 168.2
[M]- 282.07922 168.2
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.