CID 99562

3,7-dimethyl-1-propargylxanthine

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₂

SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C

InChI

InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3

InChIKey

IORPOFJLSIHJOG-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 247
References: 731
Patents: 218.08037 Da
Monoisotopic Mass: 0.0
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]+	219.08765	146.2
[M+Na]+	241.06959	160.3
[M+NH4]+	236.11419	148.7
[M+K]+	257.04353	153.4
[M-H]-	217.07309	137.4
[M+Na-2H]-	239.05504	147.9
[M]+	218.07982	144.8
[M]-	218.08092	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe