CID 3087554

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

Structural Information

Molecular Formula
C9H13N5O2S
SMILES
CN1C2=C(N=C1SCCN)N(C(=O)NC2=O)C
InChI
InChI=1S/C9H13N5O2S/c1-13-5-6(11-9(13)17-4-3-10)14(2)8(16)12-7(5)15/h3-4,10H2,1-2H3,(H,12,15,16)
InChIKey
ZSNGFDPZLVDCNL-UHFFFAOYSA-N
Compound name
8-(2-aminoethylsulfanyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.079 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08628 155.1
[M+Na]+ 278.06822 168.9
[M-H]- 254.07172 154.7
[M+NH4]+ 273.11282 170.3
[M+K]+ 294.04216 163.0
[M+H-H2O]+ 238.07626 148.3
[M+HCOO]- 300.07720 170.9
[M+CH3COO]- 314.09285 193.9
[M+Na-2H]- 276.05367 156.8
[M]+ 255.07845 160.2
[M]- 255.07955 160.2
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.