CID 135433594

3056-33-5

Structural Information

Molecular Formula

C₉H₉N₅O₃

SMILES

CC(=O)NC1=NC2=C(C(=O)N1)N=CN2C(=O)C

InChI

InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)

InChIKey

GILZZWCROUGLIS-UHFFFAOYSA-N

Compound name

N-(9-acetyl-6-oxo-1H-purin-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 118
Patents: 235.07054 Da
Monoisotopic Mass: -1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.07782	148.8
[M+Na]+	258.05976	159.9
[M+NH4]+	253.10436	153.0
[M+K]+	274.03370	158.9
[M-H]-	234.06326	146.5
[M+Na-2H]-	256.04521	152.1
[M]+	235.06999	149.2
[M]-	235.07109	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe