CID 64129

8-aminocaffeine

Structural Information

Molecular Formula

C₈H₁₁N₅O₂

SMILES

CN1C2=C(N=C1N)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C8H11N5O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3,(H2,9,10)

InChIKey

PQEIUJGJYPUELF-UHFFFAOYSA-N

Compound name

8-amino-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 209.09128 Da
Monoisotopic Mass: -0.4
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]+	210.09856	144.0
[M+Na]+	232.08050	157.8
[M+NH4]+	227.12510	149.6
[M+K]+	248.05444	155.2
[M-H]-	208.08400	143.3
[M+Na-2H]-	230.06595	148.0
[M]+	209.09073	145.5
[M]-	209.09183	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe