CID 3034526

2,6-dithio-8-methyltheophylline

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]+ 259.01405 147.4
[M+Na]+ 280.99599 163.2
[M-H]- 256.99949 146.8
[M+NH4]+ 276.04059 163.6
[M+K]+ 296.96993 154.1
[M+H-H2O]+ 241.00403 143.1
[M+HCOO]- 303.00497 151.8
[M+CH3COO]- 317.02062 159.3
[M+Na-2H]- 278.98144 146.3
[M]+ 258.00622 151.4
[M]- 258.00732 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.