CID 3087961

Cis-7-(1,3-dithiolan-2-ylmethyl)theophylline-1s-oxide

Structural Information

Molecular Formula
C11H14N4O3S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@H]3SCCS3=O
InChI
InChI=1S/C11H14N4O3S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-19-3-4-20(7)18/h6-7H,3-5H2,1-2H3/t7-,20?/m0/s1
InChIKey
DKBHJWJNQUYKFR-DSMWMPORSA-N
Compound name
1,3-dimethyl-7-[[(2S)-1-oxo-1,3-dithiolan-2-yl]methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05072 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05800 167.6
[M+Na]+ 337.03994 182.5
[M-H]- 313.04344 172.4
[M+NH4]+ 332.08454 183.8
[M+K]+ 353.01388 177.2
[M+H-H2O]+ 297.04798 162.4
[M+HCOO]- 359.04892 178.9
[M+CH3COO]- 373.06457 180.1
[M+Na-2H]- 335.02539 164.4
[M]+ 314.05017 175.1
[M]- 314.05127 175.1
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.