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

59
Patents

256.04526 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.052536 151.5
[M+Na]+ 279.034478 166.7
[M-H]- 255.037984 151.4
[M+NH4]+ 274.079083 167.8
[M+K]+ 295.008418 159.5
[M+H-H2O]+ 239.042520 146.1
[M+HCOO]- 301.043461 161.4
[M+CH3COO]- 315.059111 163.9
[M+Na-2H]- 277.019926 151.3
[M]+ 256.04471142 157.8
[M]- 256.04580858 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.