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 155.0
[M+Na]+ 277.07296 169.4
[M-H]- 253.07646 155.0
[M+NH4]+ 272.11756 170.9
[M+K]+ 293.04690 163.8
[M+H-H2O]+ 237.08100 148.4
[M+HCOO]- 299.08194 170.2
[M+CH3COO]- 313.09759 192.3
[M+Na-2H]- 275.05841 156.5
[M]+ 254.08319 162.2
[M]- 254.08429 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

literature stripe

Patent stripe

No patent data available for this compound.