CID 3074068

Mx2/120

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₂

SMILES

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

InChI

InChI=1S/C11H16N4O2/c1-11(2,3)5-15-6-12-8-7(15)9(16)14(4)10(17)13-8/h6H,5H2,1-4H3,(H,13,17)

InChIKey

ATDPBUXMNPNXPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 236.12732 Da
Monoisotopic Mass: 1.4
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]+	237.134596	155.3
[M+Na]+	259.116538	168.4
[M-H]-	235.120044	155.0
[M+NH4]+	254.161143	171.1
[M+K]+	275.090478	163.9
[M+H-H2O]+	219.124580	148.2
[M+HCOO]-	281.125521	173.5
[M+CH3COO]-	295.141171	190.1
[M+Na-2H]-	257.101986	161.0
[M]+	236.12677142	159.5
[M]-	236.12786858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe