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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.118956	150.6
[M+Na]+	257.100898	164.6
[M-H]-	233.104404	151.7
[M+NH4]+	252.145503	167.0
[M+K]+	273.074838	160.3
[M+H-H2O]+	217.108940	142.9
[M+HCOO]-	279.109881	171.0
[M+CH3COO]-	293.125531	194.2
[M+Na-2H]-	255.086346	154.2
[M]+	234.11113142	156.3
[M]-	234.11222858	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.