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 159.3
[M+Na]+ 291.08862 173.3
[M-H]- 267.09212 159.1
[M+NH4]+ 286.13322 174.7
[M+K]+ 307.06256 167.4
[M+H-H2O]+ 251.09666 152.5
[M+HCOO]- 313.09760 174.2
[M+CH3COO]- 327.11325 195.3
[M+Na-2H]- 289.07407 160.4
[M]+ 268.09885 166.8
[M]- 268.09995 166.8
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

No patent data available for this compound.