CID 3059000

75914-87-3

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂

SMILES

CC(C)(C)CN1C2=C(C(=O)NC1=O)NC=N2

InChI

InChI=1S/C10H14N4O2/c1-10(2,3)4-14-7-6(11-5-12-7)8(15)13-9(14)16/h5H,4H2,1-3H3,(H,11,12)(H,13,15,16)

InChIKey

JJWWTHLTVJGGOA-UHFFFAOYSA-N

Compound name

3-(2,2-dimethylpropyl)-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 222.11168 Da
Monoisotopic Mass: 1.2
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	151.5
[M+Na]+	245.10090	163.7
[M-H]-	221.10440	149.6
[M+NH4]+	240.14550	166.8
[M+K]+	261.07484	158.6
[M+H-H2O]+	205.10894	144.5
[M+HCOO]-	267.10988	168.5
[M+CH3COO]-	281.12553	183.4
[M+Na-2H]-	243.08635	157.9
[M]+	222.11113	153.1
[M]-	222.11223	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe