CID 135511315

N-[9-[[1-(2-hydroxyethoxymethyl)triazol-4-yl]methyl]-6-oxo-1h-purin-2-yl]acetamide

Structural Information

Molecular Formula
C13H16N8O4
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)N=CN2CC3=CN(N=N3)COCCO
InChI
InChI=1S/C13H16N8O4/c1-8(23)15-13-16-11-10(12(24)17-13)14-6-20(11)4-9-5-21(19-18-9)7-25-3-2-22/h5-6,22H,2-4,7H2,1H3,(H2,15,16,17,23,24)
InChIKey
CPDDXGJCLSKWLG-UHFFFAOYSA-N
Compound name
N-[9-[[1-(2-hydroxyethoxymethyl)triazol-4-yl]methyl]-6-oxo-1H-purin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.12946 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13674 177.2
[M+Na]+ 371.11868 187.3
[M-H]- 347.12218 175.8
[M+NH4]+ 366.16328 183.9
[M+K]+ 387.09262 182.4
[M+H-H2O]+ 331.12672 166.9
[M+HCOO]- 393.12766 193.2
[M+CH3COO]- 407.14331 209.1
[M+Na-2H]- 369.10413 179.8
[M]+ 348.12891 181.8
[M]- 348.13001 181.8
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.