CID 135464121

2-amino-9-(2-cyclopentylideneaminooxyethoxymethyl)-1,9-dihydropurin-6-one

Structural Information

Molecular Formula
C13H18N6O3
SMILES
C1CCC(=NOCCOCN2C=NC3=C2N=C(NC3=O)N)C1
InChI
InChI=1S/C13H18N6O3/c14-13-16-11-10(12(20)17-13)15-7-19(11)8-21-5-6-22-18-9-3-1-2-4-9/h7H,1-6,8H2,(H3,14,16,17,20)
InChIKey
PNOSSZPZWNHIRY-UHFFFAOYSA-N
Compound name
2-amino-9-[2-(cyclopentylideneamino)oxyethoxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.14404 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15132 164.6
[M+Na]+ 329.13326 172.7
[M-H]- 305.13676 167.5
[M+NH4]+ 324.17786 177.8
[M+K]+ 345.10720 168.9
[M+H-H2O]+ 289.14130 154.6
[M+HCOO]- 351.14224 186.4
[M+CH3COO]- 365.15789 205.3
[M+Na-2H]- 327.11871 168.2
[M]+ 306.14349 166.1
[M]- 306.14459 166.1
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.