CID 135400965

2-amino-9-(2-sec-butylideneaminooxy-ethoxymethyl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula

C₁₂H₁₈N₆O₃

SMILES

CC/C(=N/OCCOCN1C=NC2=C1N=C(NC2=O)N)/C

InChI

InChI=1S/C12H18N6O3/c1-3-8(2)17-21-5-4-20-7-18-6-14-9-10(18)15-12(13)16-11(9)19/h6H,3-5,7H2,1-2H3,(H3,13,15,16,19)/b17-8+

InChIKey

DFJIFWCNCLFVTE-CAOOACKPSA-N

Compound name

2-amino-9-[2-[(E)-butan-2-ylideneamino]oxyethoxymethyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 294.14404 Da
Monoisotopic Mass: -0.5
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]+	295.151316	165.5
[M+Na]+	317.133258	174.8
[M-H]-	293.136764	165.3
[M+NH4]+	312.177863	177.9
[M+K]+	333.107198	171.4
[M+H-H2O]+	277.141300	156.0
[M+HCOO]-	339.142241	187.2
[M+CH3COO]-	353.157891	206.4
[M+Na-2H]-	315.118706	170.6
[M]+	294.14349142	170.3
[M]-	294.14458858	170.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.