CID 489895

2-[[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]methoxy]ethyl acetate

Structural Information

Molecular Formula
C13H16N8O3
SMILES
CC(=O)OCCOCN1C=C(N=N1)CN2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C13H16N8O3/c1-9(22)24-3-2-23-8-21-5-10(18-19-21)4-20-7-17-11-12(14)15-6-16-13(11)20/h5-7H,2-4,8H2,1H3,(H2,14,15,16)
InChIKey
WSZZYYDQEQQAEK-UHFFFAOYSA-N
Compound name
2-[[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.13452 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14180 173.5
[M+Na]+ 355.12374 183.8
[M-H]- 331.12724 173.7
[M+NH4]+ 350.16834 181.9
[M+K]+ 371.09768 179.9
[M+H-H2O]+ 315.13178 162.4
[M+HCOO]- 377.13272 191.6
[M+CH3COO]- 391.14837 183.2
[M+Na-2H]- 353.10919 176.6
[M]+ 332.13397 179.7
[M]- 332.13507 179.7
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.