CID 3034526

Theophylline, 8-(methylthio)dithio-

Structural Information

Molecular Formula
C8H10N4S3
SMILES
CN1C2=C(C(=S)N(C1=S)C)NC(=N2)SC
InChI
InChI=1S/C8H10N4S3/c1-11-5-4(9-7(10-5)15-3)6(13)12(2)8(11)14/h1-3H3,(H,9,10)
InChIKey
OSNIQHVTMKAFJZ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-methylsulfanyl-7H-purine-2,6-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.00677 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.014046 147.4
[M+Na]+ 280.995988 163.2
[M-H]- 256.999494 146.8
[M+NH4]+ 276.040593 163.6
[M+K]+ 296.969928 154.1
[M+H-H2O]+ 241.004030 143.1
[M+HCOO]- 303.004971 151.8
[M+CH3COO]- 317.020621 159.3
[M+Na-2H]- 278.981436 146.3
[M]+ 258.00622142 151.4
[M]- 258.00731858 151.4
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.