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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15132 165.5
[M+Na]+ 317.13326 174.8
[M-H]- 293.13676 165.3
[M+NH4]+ 312.17786 177.9
[M+K]+ 333.10720 171.4
[M+H-H2O]+ 277.14130 156.0
[M+HCOO]- 339.14224 187.2
[M+CH3COO]- 353.15789 206.4
[M+Na-2H]- 315.11871 170.6
[M]+ 294.14349 170.3
[M]- 294.14459 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.