CID 15532

Nitroxynil

Structural Information

Molecular Formula

C₇H₃IN₂O₃

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N

InChI

InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H

InChIKey

SGKGVABHDAQAJO-UHFFFAOYSA-N

Compound name

4-hydroxy-3-iodo-5-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 77
References: 3298
Patents: 289.91885 Da
Monoisotopic Mass: 2.3
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]+	290.926126	155.0
[M+Na]+	312.908068	159.0
[M-H]-	288.911574	151.6
[M+NH4]+	307.952673	167.3
[M+K]+	328.882008	158.2
[M+H-H2O]+	272.916110	144.1
[M+HCOO]-	334.917051	171.0
[M+CH3COO]-	348.932701	194.2
[M+Na-2H]-	310.893516	149.5
[M]+	289.91830142	146.6
[M]-	289.91939858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe