CID 96980

Theophylline, 8-cyclohexylthio-2-thio-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 167.3
[M+Na]+ 333.08142 179.4
[M-H]- 309.08492 169.1
[M+NH4]+ 328.12602 180.9
[M+K]+ 349.05536 171.5
[M+H-H2O]+ 293.08946 160.8
[M+HCOO]- 355.09040 173.6
[M+CH3COO]- 369.10605 177.5
[M+Na-2H]- 331.06687 165.3
[M]+ 310.09165 168.8
[M]- 310.09275 168.8
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

patents stripe