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]+ 285.047436 158.5
[M+Na]+ 307.029378 172.8
[M-H]- 283.032884 158.3
[M+NH4]+ 302.073983 173.3
[M+K]+ 323.003318 165.8
[M+H-H2O]+ 267.037420 153.0
[M+HCOO]- 329.038361 167.4
[M+CH3COO]- 343.054011 196.9
[M+Na-2H]- 305.014826 157.3
[M]+ 284.03961142 165.2
[M]- 284.04070858 165.2
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.