CID 3034535

Theophylline, 8-cyclohexylthio-6-thio-

Structural Information

Molecular Formula
C13H18N4OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SC3CCCCC3
InChI
InChI=1S/C13H18N4OS2/c1-16-10-9(11(19)17(2)13(16)18)14-12(15-10)20-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)
InChIKey
OZGPMRFSNJYMGJ-UHFFFAOYSA-N
Compound name
8-cyclohexylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0922 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09948 169.4
[M+Na]+ 333.08142 182.5
[M+NH4]+ 328.12602 176.8
[M+K]+ 349.05536 173.6
[M-H]- 309.08492 171.2
[M+Na-2H]- 331.06687 172.9
[M]+ 310.09165 172.6
[M]- 310.09275 172.6
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.