CID 3071494

1-methyl-7-isobutylxanthine

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂

SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2)C

InChI

InChI=1S/C10H14N4O2/c1-6(2)4-14-5-11-8-7(14)9(15)13(3)10(16)12-8/h5-6H,4H2,1-3H3,(H,12,16)

InChIKey

VCBURIAVUSLZHM-UHFFFAOYSA-N

Compound name

1-methyl-7-(2-methylpropyl)-3H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 222.11168 Da
Monoisotopic Mass: 1.0
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]+	223.11896	148.5
[M+Na]+	245.10090	161.8
[M+NH4]+	240.14550	154.0
[M+K]+	261.07484	158.9
[M-H]-	221.10440	146.9
[M+Na-2H]-	243.08635	152.4
[M]+	222.11113	149.7
[M]-	222.11223	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe