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 151.9
[M+Na]+ 257.10090 166.0
[M+NH4]+ 252.14550 157.3
[M+K]+ 273.07484 162.6
[M-H]- 233.10440 150.6
[M+Na-2H]- 255.08635 155.8
[M]+ 234.11113 153.3
[M]- 234.11223 153.3
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.