CID 135508840

2-amino-9-[2-[(e)-1-phenylethylideneamino]oxyethoxymethyl]-1h-purin-6-one

Structural Information

Molecular Formula
C16H18N6O3
SMILES
C/C(=N\OCCOCN1C=NC2=C1N=C(NC2=O)N)/C3=CC=CC=C3
InChI
InChI=1S/C16H18N6O3/c1-11(12-5-3-2-4-6-12)21-25-8-7-24-10-22-9-18-13-14(22)19-16(17)20-15(13)23/h2-6,9H,7-8,10H2,1H3,(H3,17,19,20,23)/b21-11+
InChIKey
RKXMLVIACSYPBD-SRZZPIQSSA-N
Compound name
2-amino-9-[2-[(E)-1-phenylethylideneamino]oxyethoxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.14404 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15132 176.8
[M+Na]+ 365.13326 185.5
[M-H]- 341.13676 179.7
[M+NH4]+ 360.17786 186.6
[M+K]+ 381.10720 180.4
[M+H-H2O]+ 325.14130 165.8
[M+HCOO]- 387.14224 198.4
[M+CH3COO]- 401.15789 214.3
[M+Na-2H]- 363.11871 182.5
[M]+ 342.14349 180.4
[M]- 342.14459 180.4
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.