CID 3087158

Theobromine, 8-((2-hydroxyethyl)thio)-

Structural Information

Molecular Formula
C9H12N4O3S
SMILES
CN1C2=C(N=C1SCCO)N(C(=O)NC2=O)C
InChI
InChI=1S/C9H12N4O3S/c1-12-5-6(10-9(12)17-4-3-14)13(2)8(16)11-7(5)15/h14H,3-4H2,1-2H3,(H,11,15,16)
InChIKey
ONYAHIBWAGPFSO-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylsulfanyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.06302 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.070296 154.2
[M+Na]+ 279.052238 168.2
[M-H]- 255.055744 152.9
[M+NH4]+ 274.096843 169.1
[M+K]+ 295.026178 162.6
[M+H-H2O]+ 239.060280 147.9
[M+HCOO]- 301.061221 168.4
[M+CH3COO]- 315.076871 189.2
[M+Na-2H]- 277.037686 155.9
[M]+ 256.06247142 160.5
[M]- 256.06356858 160.5
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.