CID 12180887

10386-28-4

Structural Information

Molecular Formula

SMILES

C1=CN=CC(=C1C#N)I

InChI

InChI=1S/C6H3IN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H

InChIKey

KMFIQUYSWTUCGD-UHFFFAOYSA-N

Compound name

3-iodopyridine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 229.9341 Da
Monoisotopic Mass: 1.2
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]+	230.941376	128.6
[M+Na]+	252.923318	133.0
[M-H]-	228.926824	124.4
[M+NH4]+	247.967923	142.9
[M+K]+	268.897258	135.8
[M+H-H2O]+	212.931360	113.2
[M+HCOO]-	274.932301	144.3
[M+CH3COO]-	288.947951	191.5
[M+Na-2H]-	250.908766	125.8
[M]+	229.93355142	121.3
[M]-	229.93464858	121.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe