CID 5429

Theobromine

Structural Information

Molecular Formula

C₇H₈N₄O₂

SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChIKey

YAPQBXQYLJRXSA-UHFFFAOYSA-N

Compound name

3,7-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 2083
References: 83245
Patents: 180.06473 Da
Monoisotopic Mass: -0.8
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]+	181.07201	134.7
[M+Na]+	203.05395	149.2
[M-H]-	179.05745	134.6
[M+NH4]+	198.09855	152.5
[M+K]+	219.02789	145.1
[M+H-H2O]+	163.06199	127.5
[M+HCOO]-	225.06293	155.9
[M+CH3COO]-	239.07858	178.4
[M+Na-2H]-	201.03940	141.7
[M]+	180.06418	138.1
[M]-	180.06528	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe