CID 3034527

Theophylline, 8-ethylthio-6-thio-

Structural Information

Molecular Formula
C9H12N4OS2
SMILES
CCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C9H12N4OS2/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15/h4H2,1-3H3,(H,10,11)
InChIKey
NNACXOPYOMXSRW-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

256.04526 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05254 151.5
[M+Na]+ 279.03448 166.7
[M-H]- 255.03798 151.4
[M+NH4]+ 274.07908 167.8
[M+K]+ 295.00842 159.5
[M+H-H2O]+ 239.04252 146.1
[M+HCOO]- 301.04346 161.4
[M+CH3COO]- 315.05911 163.9
[M+Na-2H]- 277.01993 151.3
[M]+ 256.04471 157.8
[M]- 256.04581 157.8
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.