CID 1326

Isocaffeine

Structural Information

Molecular Formula

C₈H₁₀N₄O₂

SMILES

CN1C=NC2=C1N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3

InChIKey

LPHGQDQBBGAPDZ-UHFFFAOYSA-N

Compound name

1,3,9-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 21491
Patents: 194.08037 Da
Monoisotopic Mass: -0.1
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]+	195.08765	139.7
[M+Na]+	217.06959	154.7
[M+NH4]+	212.11419	146.0
[M+K]+	233.04353	151.3
[M-H]-	193.07309	138.9
[M+Na-2H]-	215.05504	144.8
[M]+	194.07982	141.5
[M]-	194.08092	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe