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 158.5
[M+Na]+ 307.02938 172.8
[M-H]- 283.03288 158.3
[M+NH4]+ 302.07398 173.3
[M+K]+ 323.00332 165.8
[M+H-H2O]+ 267.03742 153.0
[M+HCOO]- 329.03836 167.4
[M+CH3COO]- 343.05401 196.9
[M+Na-2H]- 305.01483 157.3
[M]+ 284.03961 165.2
[M]- 284.04071 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.