CID 543029

39745-39-6

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

CC1=CC=C(C(=O)N1)[N+](=O)[O-]

InChI

InChI=1S/C6H6N2O3/c1-4-2-3-5(8(10)11)6(9)7-4/h2-3H,1H3,(H,7,9)

InChIKey

YVYDGIGILRUPED-UHFFFAOYSA-N

Compound name

6-methyl-3-nitro-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 154.03784 Da
Monoisotopic Mass: 0.6
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]+	155.04512	126.0
[M+Na]+	177.02706	139.7
[M+NH4]+	172.07166	133.4
[M+K]+	193.00100	137.2
[M-H]-	153.03056	127.9
[M+Na-2H]-	175.01251	132.2
[M]+	154.03729	128.2
[M]-	154.03839	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe