CID 135508839

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

Structural Information

Molecular Formula
C15H16N6O3
SMILES
C1=CC=C(C=C1)/C=N/OCCOCN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C15H16N6O3/c16-15-19-13-12(14(22)20-15)17-9-21(13)10-23-6-7-24-18-8-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H3,16,19,20,22)/b18-8+
InChIKey
RPHQVCRLLFUYQZ-QGMBQPNBSA-N
Compound name
2-amino-9-[2-[(E)-benzylideneamino]oxyethoxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.1284 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13568 171.7
[M+Na]+ 351.11762 181.2
[M-H]- 327.12112 174.6
[M+NH4]+ 346.16222 182.1
[M+K]+ 367.09156 175.7
[M+H-H2O]+ 311.12566 160.8
[M+HCOO]- 373.12660 194.7
[M+CH3COO]- 387.14225 210.5
[M+Na-2H]- 349.10307 179.0
[M]+ 328.12785 175.6
[M]- 328.12895 175.6
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.