CID 64115

1,3,7,8-tetramethylxanthine

Structural Information

Molecular Formula

C₉H₁₂N₄O₂

SMILES

CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3

InChIKey

LFHHOHMIVKIHMG-UHFFFAOYSA-N

Compound name

1,3,7,8-tetramethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 135
Patents: 208.09602 Da
Monoisotopic Mass: 0.3
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]+	209.10330	144.7
[M+Na]+	231.08524	159.8
[M+NH4]+	226.12984	150.8
[M+K]+	247.05918	156.3
[M-H]-	207.08874	143.9
[M+Na-2H]-	229.07069	149.2
[M]+	208.09547	146.5
[M]-	208.09657	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe