CID 68374

7-methylxanthine

Structural Information

Molecular Formula

C₆H₆N₄O₂

SMILES

CN1C=NC2=C1C(=O)NC(=O)N2

InChI

InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

InChIKey

PFWLFWPASULGAN-UHFFFAOYSA-N

Compound name

7-methyl-3H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 56
References: 7510
Patents: 166.04907 Da
Monoisotopic Mass: -0.9
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]+	167.056346	130.8
[M+Na]+	189.038288	144.5
[M-H]-	165.041794	129.1
[M+NH4]+	184.082893	148.2
[M+K]+	205.012228	139.7
[M+H-H2O]+	149.046330	123.8
[M+HCOO]-	211.047271	150.9
[M+CH3COO]-	225.062921	144.4
[M+Na-2H]-	187.023736	138.6
[M]+	166.04852142	131.7
[M]-	166.04961858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe