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]+ 257.07030 154.2
[M+Na]+ 279.05224 168.2
[M-H]- 255.05574 152.9
[M+NH4]+ 274.09684 169.1
[M+K]+ 295.02618 162.6
[M+H-H2O]+ 239.06028 147.9
[M+HCOO]- 301.06122 168.4
[M+CH3COO]- 315.07687 189.2
[M+Na-2H]- 277.03769 155.9
[M]+ 256.06247 160.5
[M]- 256.06357 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.