CID 96449

Theobromine, 1-(2'-methylallyl)-

Structural Information

Molecular Formula
C11H14N4O2
SMILES
CC(=C)CN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C11H14N4O2/c1-7(2)5-15-10(16)8-9(12-6-13(8)3)14(4)11(15)17/h6H,1,5H2,2-4H3
InChIKey
DMWQAGFXWKNDBE-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.11168 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11896 150.6
[M+Na]+ 257.10090 164.6
[M-H]- 233.10440 151.7
[M+NH4]+ 252.14550 167.0
[M+K]+ 273.07484 160.3
[M+H-H2O]+ 217.10894 142.9
[M+HCOO]- 279.10988 171.0
[M+CH3COO]- 293.12553 194.2
[M+Na-2H]- 255.08635 154.2
[M]+ 234.11113 156.3
[M]- 234.11223 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.