CID 3034556

Theophylline, 8-(acetonylthio)-6-thio-

Structural Information

Molecular Formula
C10H12N4O2S2
SMILES
CC(=O)CSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C10H12N4O2S2/c1-5(15)4-18-9-11-6-7(12-9)13(2)10(16)14(3)8(6)17/h4H2,1-3H3,(H,11,12)
InChIKey
BBXFGEBSYQIPGF-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-oxopropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.04016 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.04744 165.7
[M+Na]+ 307.02938 178.1
[M+NH4]+ 302.07398 171.5
[M+K]+ 323.00332 170.9
[M-H]- 283.03288 164.5
[M+Na-2H]- 305.01483 167.1
[M]+ 284.03961 167.9
[M]- 284.04071 167.9
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.