CID 96606

8-(propylthio)theobromine

Structural Information

Molecular Formula
C10H14N4O2S
SMILES
CCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C
InChI
InChI=1S/C10H14N4O2S/c1-4-5-17-10-11-7-6(13(10)2)8(15)12-9(16)14(7)3/h4-5H2,1-3H3,(H,12,15,16)
InChIKey
OWVDTHIYHTUYFI-UHFFFAOYSA-N
Compound name
3,7-dimethyl-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

254.08374 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09102 158.7
[M+Na]+ 277.07296 172.2
[M+NH4]+ 272.11756 164.6
[M+K]+ 293.04690 166.3
[M-H]- 253.07646 157.6
[M+Na-2H]- 275.05841 161.5
[M]+ 254.08319 160.6
[M]- 254.08429 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.