CID 3034524

Theophylline, 2,6-dithio-8-mercapto-

Structural Information

Molecular Formula
C7H8N4S3
SMILES
CN1C2=C(C(=S)N(C1=S)C)NC(=S)N2
InChI
InChI=1S/C7H8N4S3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChIKey
IROKMJWKVYMYLE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7,9-dihydropurine-2,6,8-trithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.9911 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99838 144.0
[M+Na]+ 266.98032 160.1
[M-H]- 242.98382 142.2
[M+NH4]+ 262.02492 160.0
[M+K]+ 282.95426 149.7
[M+H-H2O]+ 226.98836 140.3
[M+HCOO]- 288.98930 147.4
[M+CH3COO]- 303.00495 155.6
[M+Na-2H]- 264.96577 142.9
[M]+ 243.99055 145.3
[M]- 243.99165 145.3
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.