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]+ 283.085946 161.1
[M+Na]+ 305.067888 175.0
[M-H]- 281.071394 166.4
[M+NH4]+ 300.112493 176.7
[M+K]+ 321.041828 172.1
[M+H-H2O]+ 265.075930 154.5
[M+HCOO]- 327.076871 176.6
[M+CH3COO]- 341.092521 174.2
[M+Na-2H]- 303.053336 160.5
[M]+ 282.07812142 168.2
[M]- 282.07921858 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.