CID 70633

1074-98-2

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

CC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]

InChI

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

InChIKey

SSOURMYKACOBIV-UHFFFAOYSA-N

Compound name

3-methyl-4-nitro-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 919
Patents: 154.03784 Da
Monoisotopic Mass: 0.1
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]+	155.04512	131.0
[M+Na]+	177.02706	146.5
[M+NH4]+	172.07166	139.4
[M+K]+	193.00100	145.1
[M-H]-	153.03056	134.8
[M+Na-2H]-	175.01251	137.5
[M]+	154.03729	134.2
[M]-	154.03839	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe