CID 96973

Theophylline, 8-butylthio-2-thio-

Structural Information

Molecular Formula
C11H16N4OS2
SMILES
CCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(17)15(3)9(7)16/h4-6H2,1-3H3,(H,12,13)
InChIKey
NAOMXTHKMDASIF-UHFFFAOYSA-N
Compound name
8-butylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

284.07657 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08385 159.6
[M+Na]+ 307.06579 174.0
[M-H]- 283.06929 159.2
[M+NH4]+ 302.11039 174.8
[M+K]+ 323.03973 166.3
[M+H-H2O]+ 267.07383 153.8
[M+HCOO]- 329.07477 169.0
[M+CH3COO]- 343.09042 171.3
[M+Na-2H]- 305.05124 158.6
[M]+ 284.07602 166.6
[M]- 284.07712 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.