CID 96607

8-(butylthio)theobromine

Structural Information

Molecular Formula
C11H16N4O2S
SMILES
CCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C
InChI
InChI=1S/C11H16N4O2S/c1-4-5-6-18-11-12-8-7(14(11)2)9(16)13-10(17)15(8)3/h4-6H2,1-3H3,(H,13,16,17)
InChIKey
BBNSRDNKKYPSNA-UHFFFAOYSA-N
Compound name
8-butylsulfanyl-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10668 163.0
[M+Na]+ 291.08862 176.3
[M+NH4]+ 286.13322 168.7
[M+K]+ 307.06256 170.1
[M-H]- 267.09212 161.9
[M+Na-2H]- 289.07407 165.6
[M]+ 268.09885 164.9
[M]- 268.09995 164.9
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.