CID 95291

5470-66-6

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

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

InChI

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

InChIKey

FTTIAVRPJGCXAC-UHFFFAOYSA-N

Compound name

2-methyl-4-nitro-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 486
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]+	155.045116	130.2
[M+Na]+	177.027058	138.7
[M-H]-	153.030564	132.1
[M+NH4]+	172.071663	148.0
[M+K]+	193.000998	128.8
[M+H-H2O]+	137.035100	133.6
[M+HCOO]-	199.036041	154.2
[M+CH3COO]-	213.051691	162.7
[M+Na-2H]-	175.012506	140.5
[M]+	154.03729142	126.7
[M]-	154.03838858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe