CID 12594999

Isonicotinoyl radical

Structural Information

Molecular Formula

SMILES

C1=CN=CC=C1[C]=O

InChI

InChI=1S/C6H4NO/c8-5-6-1-3-7-4-2-6/h1-4H

InChIKey

RYAGVHNWJVQVSI-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 106.02929 Da
Monoisotopic Mass: 0.4
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]+	107.03657	115.8
[M+Na]+	129.01851	124.9
[M-H]-	105.02201	118.5
[M+NH4]+	124.06311	137.5
[M+K]+	144.99245	123.7
[M+H-H2O]+	89.026550	110.0
[M+HCOO]-	151.02749	140.6
[M+CH3COO]-	165.04314	166.0
[M+Na-2H]-	127.00396	126.0
[M]+	106.02874	115.9
[M]-	106.02984	115.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.