CID 10582837

Schembl10635570

Structural Information

Molecular Formula

C₆H₄N₂O₂

SMILES

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

InChI

InChI=1S/C6H4N2O2/c9-5-7-6-2-1-3-8(10)4-6/h1-4H

InChIKey

IRNBKCXBWAXPRL-UHFFFAOYSA-N

Compound name

3-isocyanato-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 136.02728 Da
Monoisotopic Mass: 0.5
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]+	137.034556	122.4
[M+Na]+	159.016498	131.6
[M-H]-	135.020004	125.4
[M+NH4]+	154.061103	142.4
[M+K]+	174.990438	125.6
[M+H-H2O]+	119.024540	121.0
[M+HCOO]-	181.025481	149.2
[M+CH3COO]-	195.041131	164.9
[M+Na-2H]-	157.001946	133.8
[M]+	136.02673142	120.9
[M]-	136.02782858	120.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe