CID 3034529

Theophylline, 8-propylthio-6-thio-

Structural Information

Molecular Formula
C10H14N4OS2
SMILES
CCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C10H14N4OS2/c1-4-5-17-9-11-6-7(12-9)13(2)10(15)14(3)8(6)16/h4-5H2,1-3H3,(H,11,12)
InChIKey
ZNLJVMLTVLQCCX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0609 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06818 155.6
[M+Na]+ 293.05012 170.3
[M-H]- 269.05362 155.3
[M+NH4]+ 288.09472 171.3
[M+K]+ 309.02406 163.0
[M+H-H2O]+ 253.05816 150.0
[M+HCOO]- 315.05910 165.2
[M+CH3COO]- 329.07475 167.6
[M+Na-2H]- 291.03557 154.9
[M]+ 270.06035 162.2
[M]- 270.06145 162.2
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.